(2S)-N-tert-butyl-2-(2-methyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide

C27H30N6O2S — CID 25311388

About (2S)-N-tert-butyl-2-(2-methyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide

(2S)-N-tert-butyl-2-(2-methyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide (PubChem CID 25311388) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-(2-methyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butyl-2-(2-methyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide
• PubChem CID: 25311388
• Molecular Formula: C27H30N6O2S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.22
• IUPAC Name: (2S)-N-tert-butyl-2-(2-methyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide
• SMILES: Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3C)[C@@H](C(=O)NC(C)(C)C)c3cccs3)n2)cc1
• InChI: InChI=1S/C27H30N6O2S/c1-18-12-14-20(15-13-18)25-29-31-32(30-25)17-23(34)33(21-10-7-6-9-19(21)2)24(22-11-8-16-36-22)26(35)28-27(3,4)5/h6-16,24H,17H2,1-5H3,(H,28,35)/t24-/m1/s1
• InChIKey: AECFGUVVBMNGRX-XMMPIXPASA-N
• XLogP: 4.71
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-(2-methyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide?

The IUPAC name of (2S)-N-tert-butyl-2-(2-methyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide (CID 25311388) is (2S)-N-tert-butyl-2-(2-methyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide.

What is the SMILES notation for (2S)-N-tert-butyl-2-(2-methyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide?

The canonical SMILES for (2S)-N-tert-butyl-2-(2-methyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide is Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3C)[C@@H](C(=O)NC(C)(C)C)c3cccs3)n2)cc1.

What is the InChIKey of (2S)-N-tert-butyl-2-(2-methyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide?

The InChIKey is AECFGUVVBMNGRX-XMMPIXPASA-N. The full InChI is InChI=1S/C27H30N6O2S/c1-18-12-14-20(15-13-18)25-29-31-32(30-25)17-23(34)33(21-10-7-6-9-19(21)2)24(22-11-8-16-36-22)26(35)28-27(3,4)5/h6-16,24H,17H2,1-5H3,(H,28,35)/t24-/m1/s1.

What are the key properties of (2S)-N-tert-butyl-2-(2-methyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide?

(2S)-N-tert-butyl-2-(2-methyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide has a molecular weight of 502.64 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-tert-butyl-2-(2-methyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 25311388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).