N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-phenylethyl)butanamide

C25H26N2O3S — CID 55390613

About N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-phenylethyl)butanamide

N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-phenylethyl)butanamide (PubChem CID 55390613) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-phenylethyl)butanamide.

Molecular Properties

• Compound Name: N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-phenylethyl)butanamide
• PubChem CID: 55390613
• Molecular Formula: C25H26N2O3S
• Molecular Weight: 434.56 g/mol
• Exact Mass: 434.17
• IUPAC Name: N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-phenylethyl)butanamide
• SMILES: Cc1ccc(CN(CCc2ccccc2)C(=O)CCCn2c(=O)oc3ccccc32)s1
• InChI: InChI=1S/C25H26N2O3S/c1-19-13-14-21(31-19)18-26(17-15-20-8-3-2-4-9-20)24(28)12-7-16-27-22-10-5-6-11-23(22)30-25(27)29/h2-6,8-11,13-14H,7,12,15-18H2,1H3
• InChIKey: MXKFGHBXSYDXTG-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 55.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-phenylethyl)butanamide?

The IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-phenylethyl)butanamide (CID 55390613) is N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-phenylethyl)butanamide.

What is the SMILES notation for N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-phenylethyl)butanamide?

The canonical SMILES for N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-phenylethyl)butanamide is Cc1ccc(CN(CCc2ccccc2)C(=O)CCCn2c(=O)oc3ccccc32)s1.

What is the InChIKey of N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-phenylethyl)butanamide?

The InChIKey is MXKFGHBXSYDXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-19-13-14-21(31-19)18-26(17-15-20-8-3-2-4-9-20)24(28)12-7-16-27-22-10-5-6-11-23(22)30-25(27)29/h2-6,8-11,13-14H,7,12,15-18H2,1H3.

What are the key properties of N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-phenylethyl)butanamide?

N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-phenylethyl)butanamide has a molecular weight of 434.56 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 55390613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).