N-[(1R)-2-hydroxy-1-[5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C25H24N6O3S2 — CID 42560367

About N-[(1R)-2-hydroxy-1-[5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

N-[(1R)-2-hydroxy-1-[5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 42560367) has the molecular formula C25H24N6O3S2 and a molecular weight of 520.64 g/mol. Its IUPAC name is N-[(1R)-2-hydroxy-1-[5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-2-hydroxy-1-[5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 42560367
• Molecular Formula: C25H24N6O3S2
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.14
• IUPAC Name: N-[(1R)-2-hydroxy-1-[5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1[C@H](CO)NC(=O)c1ccccc1
• InChI: InChI=1S/C25H24N6O3S2/c1-2-13-31-22(19(14-32)26-23(34)18-11-7-4-8-12-18)29-30-25(31)36-16-21(33)28-24-27-20(15-35-24)17-9-5-3-6-10-17/h2-12,15,19,32H,1,13-14,16H2,(H,26,34)(H,27,28,33)/t19-/m0/s1
• InChIKey: PZMLPVUNFICNFG-IBGZPJMESA-N
• XLogP: 3.78
• TPSA: 122.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-hydroxy-1-[5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of N-[(1R)-2-hydroxy-1-[5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 42560367) is N-[(1R)-2-hydroxy-1-[5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for N-[(1R)-2-hydroxy-1-[5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for N-[(1R)-2-hydroxy-1-[5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1[C@H](CO)NC(=O)c1ccccc1.

What is the InChIKey of N-[(1R)-2-hydroxy-1-[5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is PZMLPVUNFICNFG-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24N6O3S2/c1-2-13-31-22(19(14-32)26-23(34)18-11-7-4-8-12-18)29-30-25(31)36-16-21(33)28-24-27-20(15-35-24)17-9-5-3-6-10-17/h2-12,15,19,32H,1,13-14,16H2,(H,26,34)(H,27,28,33)/t19-/m0/s1.

What are the key properties of N-[(1R)-2-hydroxy-1-[5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

N-[(1R)-2-hydroxy-1-[5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 520.64 g/mol, XLogP of 3.78, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-hydroxy-1-[5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 42560367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).