N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide

C23H31FN2O2S — CID 7231353

About N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide

N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide (PubChem CID 7231353) has the molecular formula C23H31FN2O2S and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide
• PubChem CID: 7231353
• Molecular Formula: C23H31FN2O2S
• Molecular Weight: 418.58 g/mol
• Exact Mass: 418.21
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide
• SMILES: CCC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C[C@H](C)CC
• InChI: InChI=1S/C23H31FN2O2S/c1-5-17(3)13-25(22(27)6-2)16-23(28)26(15-21-12-7-18(4)29-21)14-19-8-10-20(24)11-9-19/h7-12,17H,5-6,13-16H2,1-4H3/t17-/m1/s1
• InChIKey: YBRZOBLEWPQJJI-QGZVFWFLSA-N
• XLogP: 5.01
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide (CID 7231353) is N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide is CCC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C[C@H](C)CC.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide?

The InChIKey is YBRZOBLEWPQJJI-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H31FN2O2S/c1-5-17(3)13-25(22(27)6-2)16-23(28)26(15-21-12-7-18(4)29-21)14-19-8-10-20(24)11-9-19/h7-12,17H,5-6,13-16H2,1-4H3/t17-/m1/s1.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide?

N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide has a molecular weight of 418.58 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide is sourced from PubChem (CID 7231353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).