2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide

C28H29FN6O4S — CID 3175017

About 2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide

2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3175017) has the molecular formula C28H29FN6O4S and a molecular weight of 564.64 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 3175017
• Molecular Formula: C28H29FN6O4S
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.20
• IUPAC Name: 2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide
• SMILES: COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NCC3CCCO3)c3ccc(F)cc3)n2)cc1
• InChI: InChI=1S/C28H29FN6O4S/c1-38-22-12-8-20(9-13-22)27-31-33-35(32-27)18-25(36)34(17-24-5-3-15-40-24)26(19-6-10-21(29)11-7-19)28(37)30-16-23-4-2-14-39-23/h3,5-13,15,23,26H,2,4,14,16-18H2,1H3,(H,30,37)
• InChIKey: IOAGKGDPJBYDDO-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of 2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide (CID 3175017) is 2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide?

The canonical SMILES for 2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NCC3CCCO3)c3ccc(F)cc3)n2)cc1.

What is the InChIKey of 2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide?

The InChIKey is IOAGKGDPJBYDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O4S/c1-38-22-12-8-20(9-13-22)27-31-33-35(32-27)18-25(36)34(17-24-5-3-15-40-24)26(19-6-10-21(29)11-7-19)28(37)30-16-23-4-2-14-39-23/h3,5-13,15,23,26H,2,4,14,16-18H2,1H3,(H,30,37).

What are the key properties of 2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide?

2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 564.64 g/mol, XLogP of 3.61, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3175017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).