N-[2-[[(1R)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide

C28H26FN3O4S — CID 25316530

About N-[2-[[(1R)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[[(1R)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 25316530) has the molecular formula C28H26FN3O4S and a molecular weight of 519.60 g/mol. Its IUPAC name is N-[2-[[(1R)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(1R)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 25316530
• Molecular Formula: C28H26FN3O4S
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.16
• IUPAC Name: N-[2-[[(1R)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
• SMILES: Cc1ccc(CN(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NCc2ccco2)c2ccccc2F)cc1
• InChI: InChI=1S/C28H26FN3O4S/c1-19-10-12-20(13-11-19)18-32(25(33)17-31-27(34)24-9-5-15-37-24)26(22-7-2-3-8-23(22)29)28(35)30-16-21-6-4-14-36-21/h2-15,26H,16-18H2,1H3,(H,30,35)(H,31,34)/t26-/m1/s1
• InChIKey: FEBBDNYZRSVGFX-AREMUKBSSA-N
• XLogP: 4.60
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1R)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-[[(1R)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide (CID 25316530) is N-[2-[[(1R)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[[(1R)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-[[(1R)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide is Cc1ccc(CN(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NCc2ccco2)c2ccccc2F)cc1.

What is the InChIKey of N-[2-[[(1R)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is FEBBDNYZRSVGFX-AREMUKBSSA-N. The full InChI is InChI=1S/C28H26FN3O4S/c1-19-10-12-20(13-11-19)18-32(25(33)17-31-27(34)24-9-5-15-37-24)26(22-7-2-3-8-23(22)29)28(35)30-16-21-6-4-14-36-21/h2-15,26H,16-18H2,1H3,(H,30,35)(H,31,34)/t26-/m1/s1.

What are the key properties of N-[2-[[(1R)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

N-[2-[[(1R)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 519.60 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1R)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 25316530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).