(2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide

C26H27FN6O3S — CID 40581283

About (2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide

(2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide (PubChem CID 40581283) has the molecular formula C26H27FN6O3S and a molecular weight of 522.61 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide
• PubChem CID: 40581283
• Molecular Formula: C26H27FN6O3S
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.18
• IUPAC Name: (2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide
• SMILES: COc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@H](C(=O)NC(C)(C)C)c2cccs2)cc1
• InChI: InChI=1S/C26H27FN6O3S/c1-26(2,3)28-25(35)23(21-6-5-15-37-21)33(19-11-13-20(36-4)14-12-19)22(34)16-32-30-24(29-31-32)17-7-9-18(27)10-8-17/h5-15,23H,16H2,1-4H3,(H,28,35)/t23-/m0/s1
• InChIKey: JHYCWKWPHZDDNG-QHCPKHFHSA-N
• XLogP: 4.24
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide?

The IUPAC name of (2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide (CID 40581283) is (2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide?

The canonical SMILES for (2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide is COc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@H](C(=O)NC(C)(C)C)c2cccs2)cc1.

What is the InChIKey of (2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide?

The InChIKey is JHYCWKWPHZDDNG-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27FN6O3S/c1-26(2,3)28-25(35)23(21-6-5-15-37-21)33(19-11-13-20(36-4)14-12-19)22(34)16-32-30-24(29-31-32)17-7-9-18(27)10-8-17/h5-15,23H,16H2,1-4H3,(H,28,35)/t23-/m0/s1.

What are the key properties of (2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide?

(2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide has a molecular weight of 522.61 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 40581283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).