2-[(2-chlorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide

C28H29ClN6O2S — CID 3180400

About 2-[(2-chlorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide

2-[(2-chlorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide (PubChem CID 3180400) has the molecular formula C28H29ClN6O2S and a molecular weight of 549.10 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide
• PubChem CID: 3180400
• Molecular Formula: C28H29ClN6O2S
• Molecular Weight: 549.10 g/mol
• Exact Mass: 548.18
• IUPAC Name: 2-[(2-chlorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide
• SMILES: Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)C(C(=O)NC3CCCC3)c3cccs3)n2)cc1
• InChI: InChI=1S/C28H29ClN6O2S/c1-19-12-14-20(15-13-19)27-31-33-35(32-27)18-25(36)34(17-21-7-2-5-10-23(21)29)26(24-11-6-16-38-24)28(37)30-22-8-3-4-9-22/h2,5-7,10-16,22,26H,3-4,8-9,17-18H2,1H3,(H,30,37)
• InChIKey: FPAPXYPOCDMACL-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.10
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide?

The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide (CID 3180400) is 2-[(2-chlorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide?

The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide is Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)C(C(=O)NC3CCCC3)c3cccs3)n2)cc1.

What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide?

The InChIKey is FPAPXYPOCDMACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O2S/c1-19-12-14-20(15-13-19)27-31-33-35(32-27)18-25(36)34(17-21-7-2-5-10-23(21)29)26(24-11-6-16-38-24)28(37)30-22-8-3-4-9-22/h2,5-7,10-16,22,26H,3-4,8-9,17-18H2,1H3,(H,30,37).

What are the key properties of 2-[(2-chlorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide?

2-[(2-chlorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide has a molecular weight of 549.10 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3180400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).