2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide

C29H32N6O6S — CID 3174680

About 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide

2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide (PubChem CID 3174680) has the molecular formula C29H32N6O6S and a molecular weight of 592.68 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide
• PubChem CID: 3174680
• Molecular Formula: C29H32N6O6S
• Molecular Weight: 592.68 g/mol
• Exact Mass: 592.21
• IUPAC Name: 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide
• SMILES: COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)C(C(=O)NC(C)(C)C)c3cccs3)n2)cc1OC
• InChI: InChI=1S/C29H32N6O6S/c1-29(2,3)30-28(37)26(24-7-6-12-42-24)34(15-18-8-10-21-23(13-18)41-17-40-21)25(36)16-35-32-27(31-33-35)19-9-11-20(38-4)22(14-19)39-5/h6-14,26H,15-17H2,1-5H3,(H,30,37)
• InChIKey: PPWACOIOFWCLBU-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide?

The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide (CID 3174680) is 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide.

What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide?

The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide is COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)C(C(=O)NC(C)(C)C)c3cccs3)n2)cc1OC.

What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide?

The InChIKey is PPWACOIOFWCLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O6S/c1-29(2,3)30-28(37)26(24-7-6-12-42-24)34(15-18-8-10-21-23(13-18)41-17-40-21)25(36)16-35-32-27(31-33-35)19-9-11-20(38-4)22(14-19)39-5/h6-14,26H,15-17H2,1-5H3,(H,30,37).

What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide?

2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide has a molecular weight of 592.68 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3174680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).