N-tert-butyl-2-(4-cyclohexyl-N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide

C33H40N6O4S — CID 3174685

About N-tert-butyl-2-(4-cyclohexyl-N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide

N-tert-butyl-2-(4-cyclohexyl-N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide (PubChem CID 3174685) has the molecular formula C33H40N6O4S and a molecular weight of 616.79 g/mol. Its IUPAC name is N-tert-butyl-2-(4-cyclohexyl-N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-(4-cyclohexyl-N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide
• PubChem CID: 3174685
• Molecular Formula: C33H40N6O4S
• Molecular Weight: 616.79 g/mol
• Exact Mass: 616.28
• IUPAC Name: N-tert-butyl-2-(4-cyclohexyl-N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide
• SMILES: COc1ccc(-c2nnn(CC(=O)N(c3ccc(C4CCCCC4)cc3)C(C(=O)NC(C)(C)C)c3cccs3)n2)cc1OC
• InChI: InChI=1S/C33H40N6O4S/c1-33(2,3)34-32(41)30(28-12-9-19-44-28)39(25-16-13-23(14-17-25)22-10-7-6-8-11-22)29(40)21-38-36-31(35-37-38)24-15-18-26(42-4)27(20-24)43-5/h9,12-20,22,30H,6-8,10-11,21H2,1-5H3,(H,34,41)
• InChIKey: JFNJWWMBINYFHB-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.79
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-cyclohexyl-N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide?

The IUPAC name of N-tert-butyl-2-(4-cyclohexyl-N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide (CID 3174685) is N-tert-butyl-2-(4-cyclohexyl-N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide.

What is the SMILES notation for N-tert-butyl-2-(4-cyclohexyl-N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide?

The canonical SMILES for N-tert-butyl-2-(4-cyclohexyl-N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide is COc1ccc(-c2nnn(CC(=O)N(c3ccc(C4CCCCC4)cc3)C(C(=O)NC(C)(C)C)c3cccs3)n2)cc1OC.

What is the InChIKey of N-tert-butyl-2-(4-cyclohexyl-N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide?

The InChIKey is JFNJWWMBINYFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O4S/c1-33(2,3)34-32(41)30(28-12-9-19-44-28)39(25-16-13-23(14-17-25)22-10-7-6-8-11-22)29(40)21-38-36-31(35-37-38)24-15-18-26(42-4)27(20-24)43-5/h9,12-20,22,30H,6-8,10-11,21H2,1-5H3,(H,34,41).

What are the key properties of N-tert-butyl-2-(4-cyclohexyl-N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide?

N-tert-butyl-2-(4-cyclohexyl-N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide has a molecular weight of 616.79 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-(4-cyclohexyl-N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3174685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).