N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]butanamide

C23H31FN2O2S — CID 4116167

About N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]butanamide

N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]butanamide (PubChem CID 4116167) has the molecular formula C23H31FN2O2S and a molecular weight of 418.58 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]butanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]butanamide
• PubChem CID: 4116167
• Molecular Formula: C23H31FN2O2S
• Molecular Weight: 418.58 g/mol
• Exact Mass: 418.21
• IUPAC Name: N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]butanamide
• SMILES: CCCC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(C)CC
• InChI: InChI=1S/C23H31FN2O2S/c1-5-7-22(27)26(18(4)6-2)16-23(28)25(15-21-17(3)12-13-29-21)14-19-8-10-20(24)11-9-19/h8-13,18H,5-7,14-16H2,1-4H3
• InChIKey: CJNHRZIELWLBEC-UHFFFAOYSA-N
• XLogP: 5.15
• 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	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]butanamide?

The IUPAC name of N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]butanamide (CID 4116167) is N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]butanamide.

What is the SMILES notation for N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]butanamide?

The canonical SMILES for N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]butanamide is CCCC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(C)CC.

What is the InChIKey of N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]butanamide?

The InChIKey is CJNHRZIELWLBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O2S/c1-5-7-22(27)26(18(4)6-2)16-23(28)25(15-21-17(3)12-13-29-21)14-19-8-10-20(24)11-9-19/h8-13,18H,5-7,14-16H2,1-4H3.

What are the key properties of N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]butanamide?

N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]butanamide has a molecular weight of 418.58 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]butanamide is sourced from PubChem (CID 4116167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).