3-(cyclohexylmethyl)-2-(2,6-difluorophenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R,5S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-(3-fluoro-4-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen

C97H125F3N14O10S3 — CID 158818041

IUPAC3-(cyclohexylmethyl)-2-(2,6-difluorophenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R,5S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-(3-fluoro-4-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
SMILESCN1CCN(c2ccccc2[C@H]2S[C@@H](CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1.COc1ccc(C2SC(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)C)cc1F.O=C(CC1SC(c2c(F)cccc2F)N(CC2CCCCC2)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.[H][H]
InChIInChI=1S/C35H48N6O3S.C32H38F2N4O3S.C30H37FN4O4S.H2/c1-35(2,3)15-18-40-32(43)30(45-33(40)27-10-6-8-12-29(27)38-21-19-37(4)20-22-38)23-31(42)39-16-13-26(14-17-39)41-24-25-9-5-7-11-28(25)36-34(41)44;33-24-10-6-11-25(34)29(24)31-38(20-21-7-2-1-3-8-21)30(40)27(42-31)19-28(39)36-16-14-23(15-17-36)37-18-13-22-9-4-5-12-26(22)35-32(37)41;1-19(2)10-15-34-28(37)26(40-29(34)20-8-9-25(39-3)23(31)16-20)17-27(36)33-13-11-22(12-14-33)35-18-21-6-4-5-7-24(21)32-30(35)38;/h5-12,26,30,33H,13-24H2,1-4H3,(H,36,44);4-6,9-12,21,23,27,31H,1-3,7-8,13-20H2,(H,35,41);4-9,16,19,22,26,29H,10-15,17-18H2,1-3H3,(H,32,38);1H/t30-,33+;;;/m0.../s1
InChIKeyIVNBPJFZWJSDRY-ZTEZCNCKSA-N
MW1800.35 g/mol
LogP16.70
Rot. Bonds21

About 3-(cyclohexylmethyl)-2-(2,6-difluorophenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R,5S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-(3-fluoro-4-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen

3-(cyclohexylmethyl)-2-(2,6-difluorophenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R,5S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-(3-fluoro-4-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen (PubChem CID 158818041) has the molecular formula C97H125F3N14O10S3 and a molecular weight of 1800.35 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-2-(2,6-difluorophenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R,5S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-(3-fluoro-4-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-2-(2,6-difluorophenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R,5S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-(3-fluoro-4-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
PubChem CID158818041
Molecular FormulaC97H125F3N14O10S3
Molecular Weight1800.35 g/mol
Exact Mass1798.88
IUPAC Name3-(cyclohexylmethyl)-2-(2,6-difluorophenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R,5S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-(3-fluoro-4-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
SMILESCN1CCN(c2ccccc2[C@H]2S[C@@H](CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1.COc1ccc(C2SC(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)C)cc1F.O=C(CC1SC(c2c(F)cccc2F)N(CC2CCCCC2)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.[H][H]
InChIInChI=1S/C35H48N6O3S.C32H38F2N4O3S.C30H37FN4O4S.H2/c1-35(2,3)15-18-40-32(43)30(45-33(40)27-10-6-8-12-29(27)38-21-19-37(4)20-22-38)23-31(42)39-16-13-26(14-17-39)41-24-25-9-5-7-11-28(25)36-34(41)44;33-24-10-6-11-25(34)29(24)31-38(20-21-7-2-1-3-8-21)30(40)27(42-31)19-28(39)36-16-14-23(15-17-36)37-18-13-22-9-4-5-12-26(22)35-32(37)41;1-19(2)10-15-34-28(37)26(40-29(34)20-8-9-25(39-3)23(31)16-20)17-27(36)33-13-11-22(12-14-33)35-18-21-6-4-5-7-24(21)32-30(35)38;/h5-12,26,30,33H,13-24H2,1-4H3,(H,36,44);4-6,9-12,21,23,27,31H,1-3,7-8,13-20H2,(H,35,41);4-9,16,19,22,26,29H,10-15,17-18H2,1-3H3,(H,32,38);1H/t30-,33+;;;/m0.../s1
InChIKeyIVNBPJFZWJSDRY-ZTEZCNCKSA-N
XLogP16.70
TPSA234.59 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms127
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001800.35
LogP ≤ 516.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 3-(cyclohexylmethyl)-2-(2,6-difluorophenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R,5S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-(3-fluoro-4-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-2-(2,6-difluorophenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R,5S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-(3-fluoro-4-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?
The IUPAC name of 3-(cyclohexylmethyl)-2-(2,6-difluorophenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R,5S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-(3-fluoro-4-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen (CID 158818041) is 3-(cyclohexylmethyl)-2-(2,6-difluorophenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R,5S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-(3-fluoro-4-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen.
What is the SMILES notation for 3-(cyclohexylmethyl)-2-(2,6-difluorophenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R,5S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-(3-fluoro-4-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?
The canonical SMILES for 3-(cyclohexylmethyl)-2-(2,6-difluorophenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R,5S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-(3-fluoro-4-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen is CN1CCN(c2ccccc2[C@H]2S[C@@H](CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1.COc1ccc(C2SC(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)C)cc1F.O=C(CC1SC(c2c(F)cccc2F)N(CC2CCCCC2)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.[H][H].
What is the InChIKey of 3-(cyclohexylmethyl)-2-(2,6-difluorophenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R,5S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-(3-fluoro-4-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?
The InChIKey is IVNBPJFZWJSDRY-ZTEZCNCKSA-N. The full InChI is InChI=1S/C35H48N6O3S.C32H38F2N4O3S.C30H37FN4O4S.H2/c1-35(2,3)15-18-40-32(43)30(45-33(40)27-10-6-8-12-29(27)38-21-19-37(4)20-22-38)23-31(42)39-16-13-26(14-17-39)41-24-25-9-5-7-11-28(25)36-34(41)44;33-24-10-6-11-25(34)29(24)31-38(20-21-7-2-1-3-8-21)30(40)27(42-31)19-28(39)36-16-14-23(15-17-36)37-18-13-22-9-4-5-12-26(22)35-32(37)41;1-19(2)10-15-34-28(37)26(40-29(34)20-8-9-25(39-3)23(31)16-20)17-27(36)33-13-11-22(12-14-33)35-18-21-6-4-5-7-24(21)32-30(35)38;/h5-12,26,30,33H,13-24H2,1-4H3,(H,36,44);4-6,9-12,21,23,27,31H,1-3,7-8,13-20H2,(H,35,41);4-9,16,19,22,26,29H,10-15,17-18H2,1-3H3,(H,32,38);1H/t30-,33+;;;/m0.../s1.
What are the key properties of 3-(cyclohexylmethyl)-2-(2,6-difluorophenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R,5S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-(3-fluoro-4-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?
3-(cyclohexylmethyl)-2-(2,6-difluorophenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R,5S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-(3-fluoro-4-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen has a molecular weight of 1800.35 g/mol, XLogP of 16.70, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-2-(2,6-difluorophenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R,5S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-(3-fluoro-4-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen is sourced from PubChem (CID 158818041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).