N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide

C26H29FN2O2S — CID 4597645

About N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide (PubChem CID 4597645) has the molecular formula C26H29FN2O2S and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide
• PubChem CID: 4597645
• Molecular Formula: C26H29FN2O2S
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.19
• IUPAC Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide
• SMILES: CCC(C)N(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)c1cccc(F)c1
• InChI: InChI=1S/C26H29FN2O2S/c1-4-19(2)29(26(31)22-11-8-12-23(27)15-22)18-25(30)28(16-21-9-6-5-7-10-21)17-24-14-13-20(3)32-24/h5-15,19H,4,16-18H2,1-3H3
• InChIKey: HHZGIMJQCXINLW-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide?

The IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide (CID 4597645) is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide.

What is the SMILES notation for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide?

The canonical SMILES for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide is CCC(C)N(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)c1cccc(F)c1.

What is the InChIKey of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide?

The InChIKey is HHZGIMJQCXINLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O2S/c1-4-19(2)29(26(31)22-11-8-12-23(27)15-22)18-25(30)28(16-21-9-6-5-7-10-21)17-24-14-13-20(3)32-24/h5-15,19H,4,16-18H2,1-3H3.

What are the key properties of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide?

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide has a molecular weight of 452.60 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide is sourced from PubChem (CID 4597645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).