(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

C36H49F2N7O3S — CID 25206969

About (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (PubChem CID 25206969) has the molecular formula C36H49F2N7O3S and a molecular weight of 697.90 g/mol. Its IUPAC name is (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
• PubChem CID: 25206969
• Molecular Formula: C36H49F2N7O3S
• Molecular Weight: 697.90 g/mol
• Exact Mass: 697.36
• IUPAC Name: (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
• SMILES: CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)SC1c1cc(F)cc(F)c1N1CCN(C(C)(C)C)CC1
• InChI: InChI=1S/C36H49F2N7O3S/c1-35(2,3)11-15-44-32(47)28(22-29(46)41-13-9-24(10-14-41)45-27-8-7-12-39-31(27)40-34(45)48)49-33(44)25-20-23(37)21-26(38)30(25)42-16-18-43(19-17-42)36(4,5)6/h7-8,12,20-21,24,28,33H,9-11,13-19,22H2,1-6H3,(H,39,40,48)/t28-,33?/m0/s1
• InChIKey: BYUYPYYHICRXMU-YCIOTGQKSA-N
• XLogP: 5.56
• TPSA: 97.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.90
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

The IUPAC name of (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (CID 25206969) is (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

The canonical SMILES for (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)SC1c1cc(F)cc(F)c1N1CCN(C(C)(C)C)CC1.

What is the InChIKey of (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

The InChIKey is BYUYPYYHICRXMU-YCIOTGQKSA-N. The full InChI is InChI=1S/C36H49F2N7O3S/c1-35(2,3)11-15-44-32(47)28(22-29(46)41-13-9-24(10-14-41)45-27-8-7-12-39-31(27)40-34(45)48)49-33(44)25-20-23(37)21-26(38)30(25)42-16-18-43(19-17-42)36(4,5)6/h7-8,12,20-21,24,28,33H,9-11,13-19,22H2,1-6H3,(H,39,40,48)/t28-,33?/m0/s1.

What are the key properties of (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one has a molecular weight of 697.90 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 25206969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).