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

C26H34N2O3S — CID 93126309

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

(3R)-N-[3-[(2S)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide (PubChem CID 93126309) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is (3R)-N-[3-[(2S)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide.

Molecular Properties

• Compound Name: (3R)-N-[3-[(2S)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide
• PubChem CID: 93126309
• Molecular Formula: C26H34N2O3S
• Molecular Weight: 454.64 g/mol
• Exact Mass: 454.23
• IUPAC Name: (3R)-N-[3-[(2S)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide
• SMILES: CCOc1ccccc1N1C(=O)CS[C@H]1c1cccc(NC(=O)C[C@H](C)CC(C)(C)C)c1
• InChI: InChI=1S/C26H34N2O3S/c1-6-31-22-13-8-7-12-21(22)28-24(30)17-32-25(28)19-10-9-11-20(15-19)27-23(29)14-18(2)16-26(3,4)5/h7-13,15,18,25H,6,14,16-17H2,1-5H3,(H,27,29)/t18-,25-/m0/s1
• InChIKey: JISSPZYVFRGSDQ-BVZFJXPGSA-N
• XLogP: 6.26
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.64
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[3-[(2S)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide (CID 93126309) is (3R)-N-[3-[(2S)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide.

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

The canonical SMILES for (3R)-N-[3-[(2S)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide is CCOc1ccccc1N1C(=O)CS[C@H]1c1cccc(NC(=O)C[C@H](C)CC(C)(C)C)c1.

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

The InChIKey is JISSPZYVFRGSDQ-BVZFJXPGSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-6-31-22-13-8-7-12-21(22)28-24(30)17-32-25(28)19-10-9-11-20(15-19)27-23(29)14-18(2)16-26(3,4)5/h7-13,15,18,25H,6,14,16-17H2,1-5H3,(H,27,29)/t18-,25-/m0/s1.

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

(3R)-N-[3-[(2S)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide has a molecular weight of 454.64 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[(2S)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide is sourced from PubChem (CID 93126309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).