N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-methylsulfanylphenyl)acetamide

C30H32ClN5O2S — CID 67522121

About N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-methylsulfanylphenyl)acetamide

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-methylsulfanylphenyl)acetamide (PubChem CID 67522121) has the molecular formula C30H32ClN5O2S and a molecular weight of 562.14 g/mol. Its IUPAC name is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-methylsulfanylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-methylsulfanylphenyl)acetamide
• PubChem CID: 67522121
• Molecular Formula: C30H32ClN5O2S
• Molecular Weight: 562.14 g/mol
• Exact Mass: 561.20
• IUPAC Name: N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-methylsulfanylphenyl)acetamide
• SMILES: COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Cc2ccc(SC)cc2)C2CCCC2)cc1Cl
• InChI: InChI=1S/C30H32ClN5O2S/c1-38-27-12-9-23(20-26(27)31)30-33-29(22-13-15-32-16-14-22)34-36(30)18-17-35(24-5-3-4-6-24)28(37)19-21-7-10-25(39-2)11-8-21/h7-16,20,24H,3-6,17-19H2,1-2H3
• InChIKey: ZGIMATZDNCBBMY-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 73.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.14
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-methylsulfanylphenyl)acetamide?

The IUPAC name of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-methylsulfanylphenyl)acetamide (CID 67522121) is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-methylsulfanylphenyl)acetamide.

What is the SMILES notation for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-methylsulfanylphenyl)acetamide?

The canonical SMILES for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-methylsulfanylphenyl)acetamide is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Cc2ccc(SC)cc2)C2CCCC2)cc1Cl.

What is the InChIKey of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-methylsulfanylphenyl)acetamide?

The InChIKey is ZGIMATZDNCBBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O2S/c1-38-27-12-9-23(20-26(27)31)30-33-29(22-13-15-32-16-14-22)34-36(30)18-17-35(24-5-3-4-6-24)28(37)19-21-7-10-25(39-2)11-8-21/h7-16,20,24H,3-6,17-19H2,1-2H3.

What are the key properties of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-methylsulfanylphenyl)acetamide?

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-methylsulfanylphenyl)acetamide has a molecular weight of 562.14 g/mol, XLogP of 6.40, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 67522121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).