4-amino-N-[(3S)-5-methylsulfanyl-2-oxo-1-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentan-3-yl]benzamide

C27H26N4O2S2 — CID 161010855

About 4-amino-N-[(3S)-5-methylsulfanyl-2-oxo-1-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentan-3-yl]benzamide

4-amino-N-[(3S)-5-methylsulfanyl-2-oxo-1-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentan-3-yl]benzamide (PubChem CID 161010855) has the molecular formula C27H26N4O2S2 and a molecular weight of 502.67 g/mol. Its IUPAC name is 4-amino-N-[(3S)-5-methylsulfanyl-2-oxo-1-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentan-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[(3S)-5-methylsulfanyl-2-oxo-1-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentan-3-yl]benzamide
• PubChem CID: 161010855
• Molecular Formula: C27H26N4O2S2
• Molecular Weight: 502.67 g/mol
• Exact Mass: 502.15
• IUPAC Name: 4-amino-N-[(3S)-5-methylsulfanyl-2-oxo-1-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentan-3-yl]benzamide
• SMILES: CSCC[C@H](NC(=O)c1ccc(N)cc1)C(=O)Cc1nc(-c2cccc(-c3ccncc3)c2)cs1
• InChI: InChI=1S/C27H26N4O2S2/c1-34-14-11-23(31-27(33)19-5-7-22(28)8-6-19)25(32)16-26-30-24(17-35-26)21-4-2-3-20(15-21)18-9-12-29-13-10-18/h2-10,12-13,15,17,23H,11,14,16,28H2,1H3,(H,31,33)/t23-/m0/s1
• InChIKey: TXCMNUWRYHYMSD-QHCPKHFHSA-N
• XLogP: 5.12
• TPSA: 97.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.67
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3S)-5-methylsulfanyl-2-oxo-1-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentan-3-yl]benzamide?

The IUPAC name of 4-amino-N-[(3S)-5-methylsulfanyl-2-oxo-1-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentan-3-yl]benzamide (CID 161010855) is 4-amino-N-[(3S)-5-methylsulfanyl-2-oxo-1-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentan-3-yl]benzamide.

What is the SMILES notation for 4-amino-N-[(3S)-5-methylsulfanyl-2-oxo-1-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentan-3-yl]benzamide?

The canonical SMILES for 4-amino-N-[(3S)-5-methylsulfanyl-2-oxo-1-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentan-3-yl]benzamide is CSCC[C@H](NC(=O)c1ccc(N)cc1)C(=O)Cc1nc(-c2cccc(-c3ccncc3)c2)cs1.

What is the InChIKey of 4-amino-N-[(3S)-5-methylsulfanyl-2-oxo-1-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentan-3-yl]benzamide?

The InChIKey is TXCMNUWRYHYMSD-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H26N4O2S2/c1-34-14-11-23(31-27(33)19-5-7-22(28)8-6-19)25(32)16-26-30-24(17-35-26)21-4-2-3-20(15-21)18-9-12-29-13-10-18/h2-10,12-13,15,17,23H,11,14,16,28H2,1H3,(H,31,33)/t23-/m0/s1.

What are the key properties of 4-amino-N-[(3S)-5-methylsulfanyl-2-oxo-1-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentan-3-yl]benzamide?

4-amino-N-[(3S)-5-methylsulfanyl-2-oxo-1-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentan-3-yl]benzamide has a molecular weight of 502.67 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(3S)-5-methylsulfanyl-2-oxo-1-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentan-3-yl]benzamide is sourced from PubChem (CID 161010855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).