(3S)-N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide

C25H32N2O3S — CID 93127092

About (3S)-N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide

(3S)-N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide (PubChem CID 93127092) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is (3S)-N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide.

Molecular Properties

• Compound Name: (3S)-N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide
• PubChem CID: 93127092
• Molecular Formula: C25H32N2O3S
• Molecular Weight: 440.61 g/mol
• Exact Mass: 440.21
• IUPAC Name: (3S)-N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide
• SMILES: COc1cccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)C[C@@H](C)CC(C)(C)C)c2)c1
• InChI: InChI=1S/C25H32N2O3S/c1-17(15-25(2,3)4)12-22(28)26-19-9-6-8-18(13-19)24-27(23(29)16-31-24)20-10-7-11-21(14-20)30-5/h6-11,13-14,17,24H,12,15-16H2,1-5H3,(H,26,28)/t17-,24-/m1/s1
• InChIKey: NUOZAFXKALWFKT-MZNJEOGPSA-N
• XLogP: 5.87
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.61
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide?

The IUPAC name of (3S)-N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide (CID 93127092) is (3S)-N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide.

What is the SMILES notation for (3S)-N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide?

The canonical SMILES for (3S)-N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide is COc1cccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)C[C@@H](C)CC(C)(C)C)c2)c1.

What is the InChIKey of (3S)-N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide?

The InChIKey is NUOZAFXKALWFKT-MZNJEOGPSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-17(15-25(2,3)4)12-22(28)26-19-9-6-8-18(13-19)24-27(23(29)16-31-24)20-10-7-11-21(14-20)30-5/h6-11,13-14,17,24H,12,15-16H2,1-5H3,(H,26,28)/t17-,24-/m1/s1.

What are the key properties of (3S)-N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide?

(3S)-N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide has a molecular weight of 440.61 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide is sourced from PubChem (CID 93127092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).