N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide

C27H31FN2O2S — CID 5097419

About N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide

N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 5097419) has the molecular formula C27H31FN2O2S and a molecular weight of 466.62 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 5097419
• Molecular Formula: C27H31FN2O2S
• Molecular Weight: 466.62 g/mol
• Exact Mass: 466.21
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(C(=O)CCc2ccccc2)C(C)C)s1
• InChI: InChI=1S/C27H31FN2O2S/c1-20(2)30(26(31)16-12-22-7-5-4-6-8-22)19-27(32)29(18-25-15-9-21(3)33-25)17-23-10-13-24(28)14-11-23/h4-11,13-15,20H,12,16-19H2,1-3H3
• InChIKey: RLKRZCLVOUTDKV-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.62
LogP ≤ 5	5.59
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]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide (CID 5097419) is N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide is Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(C(=O)CCc2ccccc2)C(C)C)s1.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is RLKRZCLVOUTDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O2S/c1-20(2)30(26(31)16-12-22-7-5-4-6-8-22)19-27(32)29(18-25-15-9-21(3)33-25)17-23-10-13-24(28)14-11-23/h4-11,13-15,20H,12,16-19H2,1-3H3.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide?

N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 466.62 g/mol, XLogP of 5.59, 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]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 5097419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).