2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-thiophen-2-ylacetamide

C28H30N6O5S — CID 3174979

About 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-thiophen-2-ylacetamide

2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-thiophen-2-ylacetamide (PubChem CID 3174979) has the molecular formula C28H30N6O5S and a molecular weight of 562.65 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-thiophen-2-ylacetamide
• PubChem CID: 3174979
• Molecular Formula: C28H30N6O5S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.20
• IUPAC Name: 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-thiophen-2-ylacetamide
• SMILES: Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)C(C(=O)NC3CCCCC3)c3cccs3)n2)o1
• InChI: InChI=1S/C28H30N6O5S/c1-18-9-11-22(39-18)27-30-32-34(31-27)16-25(35)33(15-19-10-12-21-23(14-19)38-17-37-21)26(24-8-5-13-40-24)28(36)29-20-6-3-2-4-7-20/h5,8-14,20,26H,2-4,6-7,15-17H2,1H3,(H,29,36)
• InChIKey: VOQHPYDHVZVYMQ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 124.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-thiophen-2-ylacetamide (CID 3174979) is 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-thiophen-2-ylacetamide.

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

The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-thiophen-2-ylacetamide is Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)C(C(=O)NC3CCCCC3)c3cccs3)n2)o1.

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

The InChIKey is VOQHPYDHVZVYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O5S/c1-18-9-11-22(39-18)27-30-32-34(31-27)16-25(35)33(15-19-10-12-21-23(14-19)38-17-37-21)26(24-8-5-13-40-24)28(36)29-20-6-3-2-4-7-20/h5,8-14,20,26H,2-4,6-7,15-17H2,1H3,(H,29,36).

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

2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-thiophen-2-ylacetamide has a molecular weight of 562.65 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3174979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).