(2S,5R)-3-(3,3-dimethylbutyl)-2-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]phenyl]-5-methyl-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

C35H51N7O3S — CID 87412554

About (2S,5R)-3-(3,3-dimethylbutyl)-2-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]phenyl]-5-methyl-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

(2S,5R)-3-(3,3-dimethylbutyl)-2-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]phenyl]-5-methyl-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 87412554) has the molecular formula C35H51N7O3S and a molecular weight of 649.91 g/mol. Its IUPAC name is (2S,5R)-3-(3,3-dimethylbutyl)-2-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]phenyl]-5-methyl-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: (2S,5R)-3-(3,3-dimethylbutyl)-2-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]phenyl]-5-methyl-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: 87412554
• Molecular Formula: C35H51N7O3S
• Molecular Weight: 649.91 g/mol
• Exact Mass: 649.38
• IUPAC Name: (2S,5R)-3-(3,3-dimethylbutyl)-2-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]phenyl]-5-methyl-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: CCN(C)CCN(C)c1ccccc1[C@@H]1S[C@](C)(CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C(=O)N1CCC(C)(C)C
• InChI: InChI=1S/C35H51N7O3S/c1-8-38(6)22-23-39(7)27-13-10-9-12-26(27)31-41(21-17-34(2,3)4)32(44)35(5,46-31)24-29(43)40-19-15-25(16-20-40)42-28-14-11-18-36-30(28)37-33(42)45/h9-14,18,25,31H,8,15-17,19-24H2,1-7H3,(H,36,37,45)/t31-,35+/m0/s1
• InChIKey: XNEWFKMTYNDJMB-MFACQUFMSA-N
• XLogP: 5.14
• TPSA: 97.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.91
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3-(3,3-dimethylbutyl)-2-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]phenyl]-5-methyl-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 (2S,5R)-3-(3,3-dimethylbutyl)-2-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]phenyl]-5-methyl-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 87412554) is (2S,5R)-3-(3,3-dimethylbutyl)-2-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]phenyl]-5-methyl-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 (2S,5R)-3-(3,3-dimethylbutyl)-2-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]phenyl]-5-methyl-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 (2S,5R)-3-(3,3-dimethylbutyl)-2-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]phenyl]-5-methyl-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 CCN(C)CCN(C)c1ccccc1[C@@H]1S[C@](C)(CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C(=O)N1CCC(C)(C)C.

What is the InChIKey of (2S,5R)-3-(3,3-dimethylbutyl)-2-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]phenyl]-5-methyl-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 XNEWFKMTYNDJMB-MFACQUFMSA-N. The full InChI is InChI=1S/C35H51N7O3S/c1-8-38(6)22-23-39(7)27-13-10-9-12-26(27)31-41(21-17-34(2,3)4)32(44)35(5,46-31)24-29(43)40-19-15-25(16-20-40)42-28-14-11-18-36-30(28)37-33(42)45/h9-14,18,25,31H,8,15-17,19-24H2,1-7H3,(H,36,37,45)/t31-,35+/m0/s1.

What are the key properties of (2S,5R)-3-(3,3-dimethylbutyl)-2-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]phenyl]-5-methyl-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

(2S,5R)-3-(3,3-dimethylbutyl)-2-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]phenyl]-5-methyl-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 649.91 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-3-(3,3-dimethylbutyl)-2-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]phenyl]-5-methyl-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 87412554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).