(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

C174H216F11N25O22S4 — CID 163724161

IUPAC(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
SMILESC[C@H](CC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NS(=O)(=O)c1ccccc1)c1ncc(-c2ccc(F)cc2F)[nH]1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C(F)(F)F)NC(=O)CCC(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NS(=O)(=O)CCC(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NS(=O)(=O)Cc3ccccc3)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)Nc3nc4ccccc4o3)[nH]2)c(F)c1.Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)C[C@@H](C)c2ncc(-c3ccc(F)cc3F)[nH]2)cc1
InChIInChI=1S/C30H34FN5O3.C30H37FN4O4S.C29H38F4N4O3.C29H34F2N4O4S.C28H32F2N4O4S.C28H41FN4O4S/c1-18-11-12-21(22(31)14-18)25-17-32-29(33-25)19(2)15-26(37)24(16-28(38)36-13-7-6-8-20(36)3)35-30-34-23-9-4-5-10-27(23)39-30;1-20-12-13-24(25(31)15-20)27-18-32-30(33-27)21(2)16-28(36)26(17-29(37)35-14-8-7-9-22(35)3)34-40(38,39)19-23-10-5-4-6-11-23;1-17(2)8-11-26(39)35-22(15-27(40)37-12-6-5-7-25(37)29(31,32)33)24(38)14-19(4)28-34-16-23(36-28)20-10-9-18(3)13-21(20)30;1-18-7-10-22(11-8-18)40(38,39)34-25(16-28(37)35-13-5-4-6-20(35)3)27(36)14-19(2)29-32-17-26(33-29)23-12-9-21(30)15-24(23)31;1-18(28-31-17-25(32-28)22-12-11-20(29)15-23(22)30)14-26(35)24(16-27(36)34-13-7-6-8-19(34)2)33-39(37,38)21-9-4-3-5-10-21;1-18(2)11-13-38(36,37)32-24(16-27(35)33-12-7-6-8-21(33)5)26(34)15-20(4)28-30-17-25(31-28)22-10-9-19(3)14-23(22)29/h4-5,9-12,14,17,19-20,24H,6-8,13,15-16H2,1-3H3,(H,32,33)(H,34,35);4-6,10-13,15,18,21-22,26,34H,7-9,14,16-17,19H2,1-3H3,(H,32,33);9-10,13,16-17,19,22,25H,5-8,11-12,14-15H2,1-4H3,(H,34,36)(H,35,39);7-12,15,17,19-20,25,34H,4-6,13-14,16H2,1-3H3,(H,32,33);3-5,9-12,15,17-19,24,33H,6-8,13-14,16H2,1-2H3,(H,31,32);9-10,14,17-18,20-21,24,32H,6-8,11-13,15-16H2,1-5H3,(H,30,31)/t19-,20+,24+;21-,22+,26+;19-,22+,25-;19-,20+,25+;18-,19+,24+;20-,21+,24+/m111111/s1
InChIKeyKUDUALNMYQGVQC-QAKBZTOZSA-N
MW3347.04 g/mol
LogP30.84
Rot. Bonds63

About (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

(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 (PubChem CID 163724161) has the molecular formula C174H216F11N25O22S4 and a molecular weight of 3347.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163724161
Molecular FormulaC174H216F11N25O22S4
Molecular Weight3347.04 g/mol
Exact Mass3344.53
IUPAC Name(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
SMILESC[C@H](CC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NS(=O)(=O)c1ccccc1)c1ncc(-c2ccc(F)cc2F)[nH]1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C(F)(F)F)NC(=O)CCC(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NS(=O)(=O)CCC(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NS(=O)(=O)Cc3ccccc3)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)Nc3nc4ccccc4o3)[nH]2)c(F)c1.Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)C[C@@H](C)c2ncc(-c3ccc(F)cc3F)[nH]2)cc1
InChIInChI=1S/C30H34FN5O3.C30H37FN4O4S.C29H38F4N4O3.C29H34F2N4O4S.C28H32F2N4O4S.C28H41FN4O4S/c1-18-11-12-21(22(31)14-18)25-17-32-29(33-25)19(2)15-26(37)24(16-28(38)36-13-7-6-8-20(36)3)35-30-34-23-9-4-5-10-27(23)39-30;1-20-12-13-24(25(31)15-20)27-18-32-30(33-27)21(2)16-28(36)26(17-29(37)35-14-8-7-9-22(35)3)34-40(38,39)19-23-10-5-4-6-11-23;1-17(2)8-11-26(39)35-22(15-27(40)37-12-6-5-7-25(37)29(31,32)33)24(38)14-19(4)28-34-16-23(36-28)20-10-9-18(3)13-21(20)30;1-18-7-10-22(11-8-18)40(38,39)34-25(16-28(37)35-13-5-4-6-20(35)3)27(36)14-19(2)29-32-17-26(33-29)23-12-9-21(30)15-24(23)31;1-18(28-31-17-25(32-28)22-12-11-20(29)15-23(22)30)14-26(35)24(16-27(36)34-13-7-6-8-19(34)2)33-39(37,38)21-9-4-3-5-10-21;1-18(2)11-13-38(36,37)32-24(16-27(35)33-12-7-6-8-21(33)5)26(34)15-20(4)28-30-17-25(31-28)22-10-9-19(3)14-23(22)29/h4-5,9-12,14,17,19-20,24H,6-8,13,15-16H2,1-3H3,(H,32,33)(H,34,35);4-6,10-13,15,18,21-22,26,34H,7-9,14,16-17,19H2,1-3H3,(H,32,33);9-10,13,16-17,19,22,25H,5-8,11-12,14-15H2,1-4H3,(H,34,36)(H,35,39);7-12,15,17,19-20,25,34H,4-6,13-14,16H2,1-3H3,(H,32,33);3-5,9-12,15,17-19,24,33H,6-8,13-14,16H2,1-2H3,(H,31,32);9-10,14,17-18,20-21,24,32H,6-8,11-13,15-16H2,1-5H3,(H,30,31)/t19-,20+,24+;21-,22+,26+;19-,22+,25-;19-,20+,25+;18-,19+,24+;20-,21+,24+/m111111/s1
InChIKeyKUDUALNMYQGVQC-QAKBZTOZSA-N
XLogP30.84
TPSA648.20 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds63
Heavy Atoms236
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003347.04
LogP ≤ 530.84
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

CID 157389890
CID 157389890
(2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-2-oxopentyl]-2-methylpiperidine-1-carboxamide;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]ethanesulfonamide;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-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide;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]-2-(oxan-4-yl)acetamide
CID 160923347
1-[4-[[3-(1H-imidazol-5-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-methoxyphenyl)sulfonyl-8-prop-2-enyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-(1-oxa-4,8-diazaspiro[4.5]decane-4-carbonyl)phenyl]ethanone;1-[4-(1-oxa-4,8-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl]ethanone;4-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 160936057
1-[4-[[3-[4-(dimethylamino)butyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[3-(1H-imidazol-5-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-methoxyphenyl)sulfonyl-8-prop-2-enyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-(1-oxa-4,8-diazaspiro[4.5]decane-4-carbonyl)phenyl]ethanone;1-[4-(1-oxa-4,8-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl]ethanone;4-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 161080394
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-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;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;5-methyl-N-[(3S,6R)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxo-6-(5-phenyl-1H-imidazol-2-yl)heptan-3-yl]-1,2-oxazole-3-carboxamide
CID 161957398
CID 162292426
CID 162292426
CID 163648882
CID 163648882
CID 164178768
CID 164178768
(2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-(4-fluoro-1H-benzimidazol-2-yl)-2-oxopentyl]-2-ethylpiperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide
CID 157110761
9-(1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one;9-(1,3-benzoxazol-2-yl)-1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1,9-diazaspiro[5.5]undecan-2-one;2-chloro-1,3-benzoxazole;1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1,9-diazaspiro[5.5]undecan-2-one
CID 157893684
(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
CID 159704071
CID 159704071

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NS(=O)(=O)c1ccccc1)c1ncc(-c2ccc(F)cc2F)[nH]1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C(F)(F)F)NC(=O)CCC(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NS(=O)(=O)CCC(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NS(=O)(=O)Cc3ccccc3)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)Nc3nc4ccccc4o3)[nH]2)c(F)c1.Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)C[C@@H](C)c2ncc(-c3ccc(F)cc3F)[nH]2)cc1.
What is the InChIKey of (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?
The InChIKey is KUDUALNMYQGVQC-QAKBZTOZSA-N. The full InChI is InChI=1S/C30H34FN5O3.C30H37FN4O4S.C29H38F4N4O3.C29H34F2N4O4S.C28H32F2N4O4S.C28H41FN4O4S/c1-18-11-12-21(22(31)14-18)25-17-32-29(33-25)19(2)15-26(37)24(16-28(38)36-13-7-6-8-20(36)3)35-30-34-23-9-4-5-10-27(23)39-30;1-20-12-13-24(25(31)15-20)27-18-32-30(33-27)21(2)16-28(36)26(17-29(37)35-14-8-7-9-22(35)3)34-40(38,39)19-23-10-5-4-6-11-23;1-17(2)8-11-26(39)35-22(15-27(40)37-12-6-5-7-25(37)29(31,32)33)24(38)14-19(4)28-34-16-23(36-28)20-10-9-18(3)13-21(20)30;1-18-7-10-22(11-8-18)40(38,39)34-25(16-28(37)35-13-5-4-6-20(35)3)27(36)14-19(2)29-32-17-26(33-29)23-12-9-21(30)15-24(23)31;1-18(28-31-17-25(32-28)22-12-11-20(29)15-23(22)30)14-26(35)24(16-27(36)34-13-7-6-8-19(34)2)33-39(37,38)21-9-4-3-5-10-21;1-18(2)11-13-38(36,37)32-24(16-27(35)33-12-7-6-8-21(33)5)26(34)15-20(4)28-30-17-25(31-28)22-10-9-19(3)14-23(22)29/h4-5,9-12,14,17,19-20,24H,6-8,13,15-16H2,1-3H3,(H,32,33)(H,34,35);4-6,10-13,15,18,21-22,26,34H,7-9,14,16-17,19H2,1-3H3,(H,32,33);9-10,13,16-17,19,22,25H,5-8,11-12,14-15H2,1-4H3,(H,34,36)(H,35,39);7-12,15,17,19-20,25,34H,4-6,13-14,16H2,1-3H3,(H,32,33);3-5,9-12,15,17-19,24,33H,6-8,13-14,16H2,1-2H3,(H,31,32);9-10,14,17-18,20-21,24,32H,6-8,11-13,15-16H2,1-5H3,(H,30,31)/t19-,20+,24+;21-,22+,26+;19-,22+,25-;19-,20+,25+;18-,19+,24+;20-,21+,24+/m111111/s1.
What are the key properties of (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?
(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 has a molecular weight of 3347.04 g/mol, XLogP of 30.84, 63 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163724161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).