[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(3,3-difluorobutan-2-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2-fluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone

C219H232F5N37O24S8 — CID 167565088

IUPAC[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(3,3-difluorobutan-2-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2-fluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
SMILESCC(F)(F)CN1CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4nc5ccccc5s4)ccc3n2)CC1.CC(F)CN1CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4nc5ccccc5s4)ccc3n2)CC1.CC(N1CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4nc5ccccc5s4)ccc3n2)CC1)C(C)(F)F.CS(=O)(=O)N1CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4nc5ccccc5s4)ccc3n2)CC1.Cc1cnn(N2CCN(C(=O)c3cc(C(=O)N4CCCCC4)c4cc(OCc5nc6ccccc6s5)ccc4n3)CC2)c1.O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)ccc2n1)N1CCC(n2cccn2)CC1.O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)ccc2n1)N1CC[C@H]2OCCC[C@@H]2C1
InChIInChI=1S/C32H35F2N5O3S.C32H33N7O3S.C32H32N6O3S.C32H34N4O4S.C31H33F2N5O3S.C31H34FN5O3S.C29H31N5O5S2/c1-21(32(2,33)34)37-14-16-39(17-15-37)31(41)27-19-24(30(40)38-12-6-3-7-13-38)23-18-22(10-11-25(23)35-27)42-20-29-36-26-8-4-5-9-28(26)43-29;1-22-19-33-39(20-22)38-15-13-37(14-16-38)32(41)28-18-25(31(40)36-11-5-2-6-12-36)24-17-23(9-10-26(24)34-28)42-21-30-35-27-7-3-4-8-29(27)43-30;39-31(36-14-4-1-5-15-36)25-20-28(32(40)37-17-11-22(12-18-37)38-16-6-13-33-38)34-26-10-9-23(19-24(25)26)41-21-30-35-27-7-2-3-8-29(27)42-30;37-31(35-13-4-1-5-14-35)24-18-27(32(38)36-15-12-28-21(19-36)7-6-16-39-28)33-25-11-10-22(17-23(24)25)40-20-30-34-26-8-2-3-9-29(26)41-30;1-31(32,33)20-36-13-15-38(16-14-36)30(40)26-18-23(29(39)37-11-5-2-6-12-37)22-17-21(9-10-24(22)34-26)41-19-28-35-25-7-3-4-8-27(25)42-28;1-21(32)19-35-13-15-37(16-14-35)31(39)27-18-24(30(38)36-11-5-2-6-12-36)23-17-22(9-10-25(23)33-27)40-20-29-34-26-7-3-4-8-28(26)41-29;1-41(37,38)34-15-13-33(14-16-34)29(36)25-18-22(28(35)32-11-5-2-6-12-32)21-17-20(9-10-23(21)30-25)39-19-27-31-24-7-3-4-8-26(24)40-27/h4-5,8-11,18-19,21H,3,6-7,12-17,20H2,1-2H3;3-4,7-10,17-20H,2,5-6,11-16,21H2,1H3;2-3,6-10,13,16,19-20,22H,1,4-5,11-12,14-15,17-18,21H2;2-3,8-11,17-18,21,28H,1,4-7,12-16,19-20H2;3-4,7-10,17-18H,2,5-6,11-16,19-20H2,1H3;3-4,7-10,17-18,21H,2,5-6,11-16,19-20H2,1H3;3-4,7-10,17-18H,2,5-6,11-16,19H2,1H3/t;;;21-,28-;;;/m...1.../s1
InChIKeyFEDIBDRTLYOTHY-SCASUVNWSA-N
MW4118.03 g/mol
LogP36.31
Rot. Bonds44

About [2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(3,3-difluorobutan-2-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2-fluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone

[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(3,3-difluorobutan-2-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2-fluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone (PubChem CID 167565088) has the molecular formula C219H232F5N37O24S8 and a molecular weight of 4118.03 g/mol. Its IUPAC name is [2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(3,3-difluorobutan-2-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2-fluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(3,3-difluorobutan-2-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2-fluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
PubChem CID167565088
Molecular FormulaC219H232F5N37O24S8
Molecular Weight4118.03 g/mol
Exact Mass4114.58
IUPAC Name[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(3,3-difluorobutan-2-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2-fluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
SMILESCC(F)(F)CN1CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4nc5ccccc5s4)ccc3n2)CC1.CC(F)CN1CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4nc5ccccc5s4)ccc3n2)CC1.CC(N1CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4nc5ccccc5s4)ccc3n2)CC1)C(C)(F)F.CS(=O)(=O)N1CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4nc5ccccc5s4)ccc3n2)CC1.Cc1cnn(N2CCN(C(=O)c3cc(C(=O)N4CCCCC4)c4cc(OCc5nc6ccccc6s5)ccc4n3)CC2)c1.O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)ccc2n1)N1CCC(n2cccn2)CC1.O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)ccc2n1)N1CC[C@H]2OCCC[C@@H]2C1
InChIInChI=1S/C32H35F2N5O3S.C32H33N7O3S.C32H32N6O3S.C32H34N4O4S.C31H33F2N5O3S.C31H34FN5O3S.C29H31N5O5S2/c1-21(32(2,33)34)37-14-16-39(17-15-37)31(41)27-19-24(30(40)38-12-6-3-7-13-38)23-18-22(10-11-25(23)35-27)42-20-29-36-26-8-4-5-9-28(26)43-29;1-22-19-33-39(20-22)38-15-13-37(14-16-38)32(41)28-18-25(31(40)36-11-5-2-6-12-36)24-17-23(9-10-26(24)34-28)42-21-30-35-27-7-3-4-8-29(27)43-30;39-31(36-14-4-1-5-15-36)25-20-28(32(40)37-17-11-22(12-18-37)38-16-6-13-33-38)34-26-10-9-23(19-24(25)26)41-21-30-35-27-7-2-3-8-29(27)42-30;37-31(35-13-4-1-5-14-35)24-18-27(32(38)36-15-12-28-21(19-36)7-6-16-39-28)33-25-11-10-22(17-23(24)25)40-20-30-34-26-8-2-3-9-29(26)41-30;1-31(32,33)20-36-13-15-38(16-14-36)30(40)26-18-23(29(39)37-11-5-2-6-12-37)22-17-21(9-10-24(22)34-26)41-19-28-35-25-7-3-4-8-27(25)42-28;1-21(32)19-35-13-15-37(16-14-35)31(39)27-18-24(30(38)36-11-5-2-6-12-36)23-17-22(9-10-25(23)33-27)40-20-29-34-26-7-3-4-8-28(26)41-29;1-41(37,38)34-15-13-33(14-16-34)29(36)25-18-22(28(35)32-11-5-2-6-12-32)21-17-20(9-10-23(21)30-25)39-19-27-31-24-7-3-4-8-26(24)40-27/h4-5,8-11,18-19,21H,3,6-7,12-17,20H2,1-2H3;3-4,7-10,17-20H,2,5-6,11-16,21H2,1H3;2-3,6-10,13,16,19-20,22H,1,4-5,11-12,14-15,17-18,21H2;2-3,8-11,17-18,21,28H,1,4-7,12-16,19-20H2;3-4,7-10,17-18H,2,5-6,11-16,19-20H2,1H3;3-4,7-10,17-18,21H,2,5-6,11-16,19-20H2,1H3;3-4,7-10,17-18H,2,5-6,11-16,19H2,1H3/t;;;21-,28-;;;/m...1.../s1
InChIKeyFEDIBDRTLYOTHY-SCASUVNWSA-N
XLogP36.31
TPSA624.62 Ų
H-Bond Donors
H-Bond Acceptors53
Rotatable Bonds44
Heavy Atoms293
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004118.03
LogP ≤ 536.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1053

Analyze [2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(3,3-difluorobutan-2-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2-fluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(3,3-difluorobutan-2-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2-fluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(3,3-difluorobutan-2-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2-fluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone (CID 167565088) is [2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(3,3-difluorobutan-2-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2-fluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(3,3-difluorobutan-2-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2-fluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(3,3-difluorobutan-2-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2-fluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone is CC(F)(F)CN1CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4nc5ccccc5s4)ccc3n2)CC1.CC(F)CN1CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4nc5ccccc5s4)ccc3n2)CC1.CC(N1CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4nc5ccccc5s4)ccc3n2)CC1)C(C)(F)F.CS(=O)(=O)N1CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4nc5ccccc5s4)ccc3n2)CC1.Cc1cnn(N2CCN(C(=O)c3cc(C(=O)N4CCCCC4)c4cc(OCc5nc6ccccc6s5)ccc4n3)CC2)c1.O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)ccc2n1)N1CCC(n2cccn2)CC1.O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)ccc2n1)N1CC[C@H]2OCCC[C@@H]2C1.
What is the InChIKey of [2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(3,3-difluorobutan-2-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2-fluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is FEDIBDRTLYOTHY-SCASUVNWSA-N. The full InChI is InChI=1S/C32H35F2N5O3S.C32H33N7O3S.C32H32N6O3S.C32H34N4O4S.C31H33F2N5O3S.C31H34FN5O3S.C29H31N5O5S2/c1-21(32(2,33)34)37-14-16-39(17-15-37)31(41)27-19-24(30(40)38-12-6-3-7-13-38)23-18-22(10-11-25(23)35-27)42-20-29-36-26-8-4-5-9-28(26)43-29;1-22-19-33-39(20-22)38-15-13-37(14-16-38)32(41)28-18-25(31(40)36-11-5-2-6-12-36)24-17-23(9-10-26(24)34-28)42-21-30-35-27-7-3-4-8-29(27)43-30;39-31(36-14-4-1-5-15-36)25-20-28(32(40)37-17-11-22(12-18-37)38-16-6-13-33-38)34-26-10-9-23(19-24(25)26)41-21-30-35-27-7-2-3-8-29(27)42-30;37-31(35-13-4-1-5-14-35)24-18-27(32(38)36-15-12-28-21(19-36)7-6-16-39-28)33-25-11-10-22(17-23(24)25)40-20-30-34-26-8-2-3-9-29(26)41-30;1-31(32,33)20-36-13-15-38(16-14-36)30(40)26-18-23(29(39)37-11-5-2-6-12-37)22-17-21(9-10-24(22)34-26)41-19-28-35-25-7-3-4-8-27(25)42-28;1-21(32)19-35-13-15-37(16-14-35)31(39)27-18-24(30(38)36-11-5-2-6-12-36)23-17-22(9-10-25(23)33-27)40-20-29-34-26-7-3-4-8-28(26)41-29;1-41(37,38)34-15-13-33(14-16-34)29(36)25-18-22(28(35)32-11-5-2-6-12-32)21-17-20(9-10-23(21)30-25)39-19-27-31-24-7-3-4-8-26(24)40-27/h4-5,8-11,18-19,21H,3,6-7,12-17,20H2,1-2H3;3-4,7-10,17-20H,2,5-6,11-16,21H2,1H3;2-3,6-10,13,16,19-20,22H,1,4-5,11-12,14-15,17-18,21H2;2-3,8-11,17-18,21,28H,1,4-7,12-16,19-20H2;3-4,7-10,17-18H,2,5-6,11-16,19-20H2,1H3;3-4,7-10,17-18,21H,2,5-6,11-16,19-20H2,1H3;3-4,7-10,17-18H,2,5-6,11-16,19H2,1H3/t;;;21-,28-;;;/m...1.../s1.
What are the key properties of [2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(3,3-difluorobutan-2-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2-fluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone?
[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(3,3-difluorobutan-2-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2-fluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 4118.03 g/mol, XLogP of 36.31, 44 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(3,3-difluorobutan-2-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2-fluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 167565088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).