N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C25H31N5O2S2 — CID 55491866

About N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 55491866) has the molecular formula C25H31N5O2S2 and a molecular weight of 497.69 g/mol. Its IUPAC name is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 55491866
• Molecular Formula: C25H31N5O2S2
• Molecular Weight: 497.69 g/mol
• Exact Mass: 497.19
• IUPAC Name: N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• SMILES: CSc1nnc(CCCNC(=O)C=Cc2ccc(OCc3csc(C)n3)cc2)n1C1CCCC1
• InChI: InChI=1S/C25H31N5O2S2/c1-18-27-20(17-34-18)16-32-22-12-9-19(10-13-22)11-14-24(31)26-15-5-8-23-28-29-25(33-2)30(23)21-6-3-4-7-21/h9-14,17,21H,3-8,15-16H2,1-2H3,(H,26,31)
• InChIKey: VATNIBHBOQXUFJ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.69
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 55491866) is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is CSc1nnc(CCCNC(=O)C=Cc2ccc(OCc3csc(C)n3)cc2)n1C1CCCC1.

What is the InChIKey of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The InChIKey is VATNIBHBOQXUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S2/c1-18-27-20(17-34-18)16-32-22-12-9-19(10-13-22)11-14-24(31)26-15-5-8-23-28-29-25(33-2)30(23)21-6-3-4-7-21/h9-14,17,21H,3-8,15-16H2,1-2H3,(H,26,31).

What are the key properties of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 497.69 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 55491866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).