N-[1-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

C21H21FN2O3S — CID 43052212

About N-[1-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

N-[1-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 43052212) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[1-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
• PubChem CID: 43052212
• Molecular Formula: C21H21FN2O3S
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.13
• IUPAC Name: N-[1-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
• SMILES: CC(C)C(NC(=O)c1cccs1)C(=O)NCc1ccc(-c2ccc(F)cc2)o1
• InChI: InChI=1S/C21H21FN2O3S/c1-13(2)19(24-20(25)18-4-3-11-28-18)21(26)23-12-16-9-10-17(27-16)14-5-7-15(22)8-6-14/h3-11,13,19H,12H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: DVNMHULYONFCEB-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 71.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[1-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 43052212) is N-[1-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is CC(C)C(NC(=O)c1cccs1)C(=O)NCc1ccc(-c2ccc(F)cc2)o1.

What is the InChIKey of N-[1-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?

The InChIKey is DVNMHULYONFCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-13(2)19(24-20(25)18-4-3-11-28-18)21(26)23-12-16-9-10-17(27-16)14-5-7-15(22)8-6-14/h3-11,13,19H,12H2,1-2H3,(H,23,26)(H,24,25).

What are the key properties of N-[1-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?

N-[1-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 43052212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).