N-benzyl-2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C27H33N3O3S — CID 3649783

About N-benzyl-2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3649783) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-benzyl-2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3649783
• Molecular Formula: C27H33N3O3S
• Molecular Weight: 479.65 g/mol
• Exact Mass: 479.22
• IUPAC Name: N-benzyl-2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCC(C)N(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)Nc1ccc(OC)cc1
• InChI: InChI=1S/C27H33N3O3S/c1-5-20(2)30(27(32)28-23-12-14-24(33-4)15-13-23)19-26(31)29(17-22-9-7-6-8-10-22)18-25-16-11-21(3)34-25/h6-16,20H,5,17-19H2,1-4H3,(H,28,32)
• InChIKey: PYYMGRDLWRWOGC-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.65
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of N-benzyl-2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3649783) is N-benzyl-2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for N-benzyl-2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for N-benzyl-2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is CCC(C)N(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)Nc1ccc(OC)cc1.

What is the InChIKey of N-benzyl-2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is PYYMGRDLWRWOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-5-20(2)30(27(32)28-23-12-14-24(33-4)15-13-23)19-26(31)29(17-22-9-7-6-8-10-22)18-25-16-11-21(3)34-25/h6-16,20H,5,17-19H2,1-4H3,(H,28,32).

What are the key properties of N-benzyl-2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

N-benzyl-2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 479.65 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3649783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).