N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-prop-2-enylbutanamide

C24H31FN2O2S — CID 4313086

About N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-prop-2-enylbutanamide

N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-prop-2-enylbutanamide (PubChem CID 4313086) has the molecular formula C24H31FN2O2S and a molecular weight of 430.59 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-prop-2-enylbutanamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-prop-2-enylbutanamide
• PubChem CID: 4313086
• Molecular Formula: C24H31FN2O2S
• Molecular Weight: 430.59 g/mol
• Exact Mass: 430.21
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-prop-2-enylbutanamide
• SMILES: C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C(=O)CC(C)(C)C
• InChI: InChI=1S/C24H31FN2O2S/c1-6-13-26(22(28)14-24(3,4)5)17-23(29)27(16-21-12-7-18(2)30-21)15-19-8-10-20(25)11-9-19/h6-12H,1,13-17H2,2-5H3
• InChIKey: CQFIZFFEMRHTBS-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.59
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-prop-2-enylbutanamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-prop-2-enylbutanamide (CID 4313086) is N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-prop-2-enylbutanamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-prop-2-enylbutanamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-prop-2-enylbutanamide is C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C(=O)CC(C)(C)C.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-prop-2-enylbutanamide?

The InChIKey is CQFIZFFEMRHTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O2S/c1-6-13-26(22(28)14-24(3,4)5)17-23(29)27(16-21-12-7-18(2)30-21)15-19-8-10-20(25)11-9-19/h6-12H,1,13-17H2,2-5H3.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-prop-2-enylbutanamide?

N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-prop-2-enylbutanamide has a molecular weight of 430.59 g/mol, XLogP of 5.18, 9 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]-3,3-dimethyl-N-prop-2-enylbutanamide is sourced from PubChem (CID 4313086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).