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

C73H107Cl2F4N13O7S4 — CID 157367235

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

(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;sulfane;dihydrochloride (PubChem CID 157367235) has the molecular formula C73H107Cl2F4N13O7S4 and a molecular weight of 1553.91 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-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;sulfane;dihydrochloride.

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-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;sulfane;dihydrochloride
• PubChem CID: 157367235
• Molecular Formula: C73H107Cl2F4N13O7S4
• Molecular Weight: 1553.91 g/mol
• Exact Mass: 1551.66
• 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-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;sulfane;dihydrochloride
• SMILES: CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)SC1c1cc(F)cc(F)c1N1CCN(C(C)(C)C)CC1.CC(C)(C)CCN1C(=O)[C@H](CC(=O)O)SC1c1cc(F)cc(F)c1N1CCN(C(C)(C)C)CC1.Cl.Cl.O=c1[nH]c2ncccc2n1C1CCNCC1.S.S
• InChI: InChI=1S/C37H50F2N6O3S.C25H37F2N3O3S.C11H14N4O.2ClH.2H2S/c1-36(2,3)13-16-44-33(47)30(23-31(46)41-14-11-25(12-15-41)45-29-10-8-7-9-28(29)40-35(45)48)49-34(44)26-21-24(38)22-27(39)32(26)42-17-19-43(20-18-42)37(4,5)6;1-24(2,3)7-8-30-22(33)19(15-20(31)32)34-23(30)17-13-16(26)14-18(27)21(17)28-9-11-29(12-10-28)25(4,5)6;16-11-14-10-9(2-1-5-13-10)15(11)8-3-6-12-7-4-8;;;;/h7-10,21-22,25,30,34H,11-20,23H2,1-6H3,(H,40,48);13-14,19,23H,7-12,15H2,1-6H3,(H,31,32);1-2,5,8,12H,3-4,6-7H2,(H,13,14,16);2*1H;2*1H2/t30-,34?;19-,23?;;;;;/m00...../s1
• InChIKey: SUPXMRQSAKQTDY-FMIKZUNSSA-N
• XLogP: 12.62
• TPSA: 211.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1553.91
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;sulfane;dihydrochloride?

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-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;sulfane;dihydrochloride (CID 157367235) is (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;sulfane;dihydrochloride.

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-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;sulfane;dihydrochloride?

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-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;sulfane;dihydrochloride is CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)SC1c1cc(F)cc(F)c1N1CCN(C(C)(C)C)CC1.CC(C)(C)CCN1C(=O)[C@H](CC(=O)O)SC1c1cc(F)cc(F)c1N1CCN(C(C)(C)C)CC1.Cl.Cl.O=c1[nH]c2ncccc2n1C1CCNCC1.S.S.

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-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;sulfane;dihydrochloride?

The InChIKey is SUPXMRQSAKQTDY-FMIKZUNSSA-N. The full InChI is InChI=1S/C37H50F2N6O3S.C25H37F2N3O3S.C11H14N4O.2ClH.2H2S/c1-36(2,3)13-16-44-33(47)30(23-31(46)41-14-11-25(12-15-41)45-29-10-8-7-9-28(29)40-35(45)48)49-34(44)26-21-24(38)22-27(39)32(26)42-17-19-43(20-18-42)37(4,5)6;1-24(2,3)7-8-30-22(33)19(15-20(31)32)34-23(30)17-13-16(26)14-18(27)21(17)28-9-11-29(12-10-28)25(4,5)6;16-11-14-10-9(2-1-5-13-10)15(11)8-3-6-12-7-4-8;;;;/h7-10,21-22,25,30,34H,11-20,23H2,1-6H3,(H,40,48);13-14,19,23H,7-12,15H2,1-6H3,(H,31,32);1-2,5,8,12H,3-4,6-7H2,(H,13,14,16);2*1H;2*1H2/t30-,34?;19-,23?;;;;;/m00...../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-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;sulfane;dihydrochloride?

(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;sulfane;dihydrochloride has a molecular weight of 1553.91 g/mol, XLogP of 12.62, 14 rotatable bonds, 4 hydrogen bond donors, and 16 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-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;sulfane;dihydrochloride is sourced from PubChem (CID 157367235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).