N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

C25H28N2O2S — CID 58126616

About N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide (PubChem CID 58126616) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• PubChem CID: 58126616
• Molecular Formula: C25H28N2O2S
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.19
• IUPAC Name: N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• SMILES: Cc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)cs1
• InChI: InChI=1S/C25H28N2O2S/c1-17-26-23(16-30-17)15-24(28)27-22-11-8-18(9-12-22)13-19-7-10-21(14-19)25(29)20-5-3-2-4-6-20/h2-6,8-9,11-12,16,19,21,25,29H,7,10,13-15H2,1H3,(H,27,28)/t19-,21-,25+/m0/s1
• InChIKey: UZFNGKYYLRAVDC-QYXIYQDXSA-N
• XLogP: 5.33
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?

The IUPAC name of N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide (CID 58126616) is N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide.

What is the SMILES notation for N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?

The canonical SMILES for N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide is Cc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)cs1.

What is the InChIKey of N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?

The InChIKey is UZFNGKYYLRAVDC-QYXIYQDXSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-17-26-23(16-30-17)15-24(28)27-22-11-8-18(9-12-22)13-19-7-10-21(14-19)25(29)20-5-3-2-4-6-20/h2-6,8-9,11-12,16,19,21,25,29H,7,10,13-15H2,1H3,(H,27,28)/t19-,21-,25+/m0/s1.

What are the key properties of N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?

N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide has a molecular weight of 420.58 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 58126616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).