(3S,6R)-3-(1,3-benzothiazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;benzyl N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]carbamate;1-benzyl-3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione

C171H206F6N28O18S2 — CID 159102322

IUPAC(3S,6R)-3-(1,3-benzothiazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;benzyl N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]carbamate;1-benzyl-3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)NCc1ccccc1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)c1cnc(C)s1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc2ccc(C)cc2o1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc2ccccc2s1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C30H37FN4O3.C29H34FN5O3.C29H36FN5O3.C29H35FN4O4.C28H32FN5O2S.C26H32FN5O3S/c1-3-22-12-7-8-17-35(22)28(38)19-25(32-27(37)16-15-21-10-5-4-6-11-21)26(36)18-20(2)30-33-24-14-9-13-23(31)29(24)34-30;1-4-19-8-5-6-13-35(19)26(37)16-23(33-29-32-21-12-11-17(2)14-25(21)38-29)24(36)15-18(3)28-31-22-10-7-9-20(30)27(22)34-28;1-3-21-12-7-8-15-35(21)26(37)17-24(33-29(38)31-18-20-10-5-4-6-11-20)25(36)16-19(2)28-32-23-14-9-13-22(30)27(23)34-28;1-3-21-12-7-8-15-34(21)26(36)17-24(32-29(37)38-18-20-10-5-4-6-11-20)25(35)16-19(2)28-31-23-14-9-13-22(30)27(23)33-28;1-3-18-9-6-7-14-34(18)25(36)16-22(32-28-31-20-11-4-5-13-24(20)37-28)23(35)15-17(2)27-30-21-12-8-10-19(29)26(21)33-27;1-4-17-8-5-6-11-32(17)23(34)13-20(30-26(35)22-14-28-16(3)36-22)21(33)12-15(2)25-29-19-10-7-9-18(27)24(19)31-25/h4-6,9-11,13-14,20,22,25H,3,7-8,12,15-19H2,1-2H3,(H,32,37)(H,33,34);7,9-12,14,18-19,23H,4-6,8,13,15-16H2,1-3H3,(H,31,34)(H,32,33);4-6,9-11,13-14,19,21,24H,3,7-8,12,15-18H2,1-2H3,(H,32,34)(H2,31,33,38);4-6,9-11,13-14,19,21,24H,3,7-8,12,15-18H2,1-2H3,(H,31,33)(H,32,37);4-5,8,10-13,17-18,22H,3,6-7,9,14-16H2,1-2H3,(H,30,33)(H,31,32);7,9-10,14-15,17,20H,4-6,8,11-13H2,1-3H3,(H,29,31)(H,30,35)/t20-,22+,25+;18-,19+,23+;2*19-,21+,24+;17-,18+,22+;15-,17+,20+/m111111/s1
InChIKeyKDLDRGUDEPNMFZ-VZGBAENTSA-N
MW3119.83 g/mol
LogP31.54
Rot. Bonds58

About (3S,6R)-3-(1,3-benzothiazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;benzyl N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]carbamate;1-benzyl-3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione

(3S,6R)-3-(1,3-benzothiazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;benzyl N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]carbamate;1-benzyl-3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione (PubChem CID 159102322) has the molecular formula C171H206F6N28O18S2 and a molecular weight of 3119.83 g/mol. Its IUPAC name is (3S,6R)-3-(1,3-benzothiazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;benzyl N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]carbamate;1-benzyl-3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione.

Molecular Properties

Compound Name(3S,6R)-3-(1,3-benzothiazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;benzyl N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]carbamate;1-benzyl-3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione
PubChem CID159102322
Molecular FormulaC171H206F6N28O18S2
Molecular Weight3119.83 g/mol
Exact Mass3117.54
IUPAC Name(3S,6R)-3-(1,3-benzothiazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;benzyl N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]carbamate;1-benzyl-3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)NCc1ccccc1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)c1cnc(C)s1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc2ccc(C)cc2o1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc2ccccc2s1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C30H37FN4O3.C29H34FN5O3.C29H36FN5O3.C29H35FN4O4.C28H32FN5O2S.C26H32FN5O3S/c1-3-22-12-7-8-17-35(22)28(38)19-25(32-27(37)16-15-21-10-5-4-6-11-21)26(36)18-20(2)30-33-24-14-9-13-23(31)29(24)34-30;1-4-19-8-5-6-13-35(19)26(37)16-23(33-29-32-21-12-11-17(2)14-25(21)38-29)24(36)15-18(3)28-31-22-10-7-9-20(30)27(22)34-28;1-3-21-12-7-8-15-35(21)26(37)17-24(33-29(38)31-18-20-10-5-4-6-11-20)25(36)16-19(2)28-32-23-14-9-13-22(30)27(23)34-28;1-3-21-12-7-8-15-34(21)26(36)17-24(32-29(37)38-18-20-10-5-4-6-11-20)25(35)16-19(2)28-31-23-14-9-13-22(30)27(23)33-28;1-3-18-9-6-7-14-34(18)25(36)16-22(32-28-31-20-11-4-5-13-24(20)37-28)23(35)15-17(2)27-30-21-12-8-10-19(29)26(21)33-27;1-4-17-8-5-6-11-32(17)23(34)13-20(30-26(35)22-14-28-16(3)36-22)21(33)12-15(2)25-29-19-10-7-9-18(27)24(19)31-25/h4-6,9-11,13-14,20,22,25H,3,7-8,12,15-19H2,1-2H3,(H,32,37)(H,33,34);7,9-12,14,18-19,23H,4-6,8,13,15-16H2,1-3H3,(H,31,34)(H,32,33);4-6,9-11,13-14,19,21,24H,3,7-8,12,15-18H2,1-2H3,(H,32,34)(H2,31,33,38);4-6,9-11,13-14,19,21,24H,3,7-8,12,15-18H2,1-2H3,(H,31,33)(H,32,37);4-5,8,10-13,17-18,22H,3,6-7,9,14-16H2,1-2H3,(H,30,33)(H,31,32);7,9-10,14-15,17,20H,4-6,8,11-13H2,1-3H3,(H,29,31)(H,30,35)/t20-,22+,25+;18-,19+,23+;2*19-,21+,24+;17-,18+,22+;15-,17+,20+/m111111/s1
InChIKeyKDLDRGUDEPNMFZ-VZGBAENTSA-N
XLogP31.54
TPSA609.89 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds58
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003119.83
LogP ≤ 531.54
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

Analyze (3S,6R)-3-(1,3-benzothiazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;benzyl N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]carbamate;1-benzyl-3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;6-fluoro-N-[2-[4-[(2-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine;1-methyl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzimidazole;N-[2-(4-naphthalen-2-ylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine
CID 157832980
1H-benzimidazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzothiazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzoxazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazo[4,5-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-piperidin-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-pyrrol-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 158306259
6-[4-(1,1-difluoroethoxy)phenyl]-1-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-(4-methoxyphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine;methyl (E)-3-[6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridin-1-yl]prop-2-enoate;6-(4-phenoxyphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-benzothiazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-oxazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-thiazole
CID 160204499
3-(1,3-benzoxazol-2-yl)-1-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]propan-1-one;1-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-pyrazin-2-ylpropan-1-one;3-(5,6-difluoro-1H-benzimidazol-2-yl)-1-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]propan-1-one;1-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]-3-(1-methylbenzimidazol-2-yl)propan-1-one;1-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]-3-(1,3-thiazol-2-yl)propan-1-one;[1-(1H-indol-5-ylmethyl)piperidin-4-yl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone;1-[1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(1,3-thiazol-5-yl)propan-1-one;[1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 160394205
6-[4-(1,1-Difluoroethoxy)phenyl]-1-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-(4-methoxyphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-benzothiazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-benzoxazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-oxazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-thiazole
CID 160592384
6-ethenyl-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridine;6-(6-ethenyl-2-pyridinyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridine;N-[(4-methoxyphenyl)methyl]-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-c]pyridin-6-amine;6-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-c]pyridine;2-(4-piperidin-1-ylpiperidin-1-yl)-6-[6-(trifluoromethyl)-2-pyridinyl]-[1,3]oxazolo[4,5-b]pyridine
CID 160676374
N,N-dimethyl-6-propan-2-yl-1H-benzimidazol-2-amine;N,N-dimethyl-6-propan-2-yl-1,3-benzothiazol-2-amine;N,N-dimethyl-6-propan-2-yl-1,2-benzoxazol-3-amine;N,N-dimethyl-6-propan-2-yl-1,3-benzoxazol-2-amine;2-ethyl-6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;N-methyl-7-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-amine;1-methyl-6-propan-2-yl-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline;6-propan-2-yl-1,2-benzoxazol-3-amine;2-propan-2-yl-4,5,6,7-tetrahydrofuro[3,2-c]pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine;3-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine;2-propan-2-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 160863111
N,N-dimethyl-6-propan-2-yl-1H-benzimidazol-2-amine;N,N-dimethyl-6-propan-2-yl-1,3-benzothiazol-2-amine;N,N-dimethyl-6-propan-2-yl-1,2-benzoxazol-3-amine;N,N-dimethyl-6-propan-2-yl-1,3-benzoxazol-2-amine;1,2-dimethyl-6-propan-2-yl-1-(trifluoromethyl)-3,4-dihydroisoquinoline;1-methyl-6-propan-2-yl-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline;6-propan-2-yl-1,2-benzoxazol-3-amine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine;3-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine;2-propan-2-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 160944258
1-[2-(1H-benzimidazol-2-yl)acetyl]-5,5-difluoro-N-(4-methylphenyl)piperidine-3-carboxamide;1-[2-(1-benzofuran-2-yl)acetyl]-N-(4-methylphenyl)piperidine-3-carboxamide;5,5-difluoro-N-(4-methylphenyl)-1-(3-pyridin-4-ylbenzoyl)piperidine-3-carboxamide;1-(3H-indole-2-carbonyl)-N-(4-methylphenyl)piperidine-3-carboxamide;N-(4-methylphenyl)-1-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)piperidine-3-carboxamide;N-(4-methylphenyl)-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperidine-3-carboxamide;N-(4-methylphenyl)-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxamide
CID 161086765
CID 163648882
CID 163648882
(3S,6R)-3-(1,3-benzoxazol-2-ylamino)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]heptane-1,4-dione;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]benzenesulfonamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylbenzenesulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-(trifluoromethyl)piperidin-1-yl]heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-3-methylbutane-1-sulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-1-phenylmethanesulfonamide
CID 163724161
2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione
CID 157074433

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-(1,3-benzothiazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;benzyl N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]carbamate;1-benzyl-3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione?
The IUPAC name of (3S,6R)-3-(1,3-benzothiazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;benzyl N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]carbamate;1-benzyl-3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione (CID 159102322) is (3S,6R)-3-(1,3-benzothiazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;benzyl N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]carbamate;1-benzyl-3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione.
What is the SMILES notation for (3S,6R)-3-(1,3-benzothiazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;benzyl N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]carbamate;1-benzyl-3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione?
The canonical SMILES for (3S,6R)-3-(1,3-benzothiazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;benzyl N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]carbamate;1-benzyl-3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione is CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)NCc1ccccc1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)c1cnc(C)s1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc2ccc(C)cc2o1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc2ccccc2s1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.
What is the InChIKey of (3S,6R)-3-(1,3-benzothiazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;benzyl N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]carbamate;1-benzyl-3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione?
The InChIKey is KDLDRGUDEPNMFZ-VZGBAENTSA-N. The full InChI is InChI=1S/C30H37FN4O3.C29H34FN5O3.C29H36FN5O3.C29H35FN4O4.C28H32FN5O2S.C26H32FN5O3S/c1-3-22-12-7-8-17-35(22)28(38)19-25(32-27(37)16-15-21-10-5-4-6-11-21)26(36)18-20(2)30-33-24-14-9-13-23(31)29(24)34-30;1-4-19-8-5-6-13-35(19)26(37)16-23(33-29-32-21-12-11-17(2)14-25(21)38-29)24(36)15-18(3)28-31-22-10-7-9-20(30)27(22)34-28;1-3-21-12-7-8-15-35(21)26(37)17-24(33-29(38)31-18-20-10-5-4-6-11-20)25(36)16-19(2)28-32-23-14-9-13-22(30)27(23)34-28;1-3-21-12-7-8-15-34(21)26(36)17-24(32-29(37)38-18-20-10-5-4-6-11-20)25(35)16-19(2)28-31-23-14-9-13-22(30)27(23)33-28;1-3-18-9-6-7-14-34(18)25(36)16-22(32-28-31-20-11-4-5-13-24(20)37-28)23(35)15-17(2)27-30-21-12-8-10-19(29)26(21)33-27;1-4-17-8-5-6-11-32(17)23(34)13-20(30-26(35)22-14-28-16(3)36-22)21(33)12-15(2)25-29-19-10-7-9-18(27)24(19)31-25/h4-6,9-11,13-14,20,22,25H,3,7-8,12,15-19H2,1-2H3,(H,32,37)(H,33,34);7,9-12,14,18-19,23H,4-6,8,13,15-16H2,1-3H3,(H,31,34)(H,32,33);4-6,9-11,13-14,19,21,24H,3,7-8,12,15-18H2,1-2H3,(H,32,34)(H2,31,33,38);4-6,9-11,13-14,19,21,24H,3,7-8,12,15-18H2,1-2H3,(H,31,33)(H,32,37);4-5,8,10-13,17-18,22H,3,6-7,9,14-16H2,1-2H3,(H,30,33)(H,31,32);7,9-10,14-15,17,20H,4-6,8,11-13H2,1-3H3,(H,29,31)(H,30,35)/t20-,22+,25+;18-,19+,23+;2*19-,21+,24+;17-,18+,22+;15-,17+,20+/m111111/s1.
What are the key properties of (3S,6R)-3-(1,3-benzothiazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;benzyl N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]carbamate;1-benzyl-3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione?
(3S,6R)-3-(1,3-benzothiazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;benzyl N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]carbamate;1-benzyl-3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione has a molecular weight of 3119.83 g/mol, XLogP of 31.54, 58 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-(1,3-benzothiazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;benzyl N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]carbamate;1-benzyl-3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione is sourced from PubChem (CID 159102322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).