N-benzyl-2-[cyclohexylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C25H35N3O2S — CID 4571480

About N-benzyl-2-[cyclohexylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[cyclohexylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4571480) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 g/mol. Its IUPAC name is N-benzyl-2-[cyclohexylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[cyclohexylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 4571480
• Molecular Formula: C25H35N3O2S
• Molecular Weight: 441.64 g/mol
• Exact Mass: 441.24
• IUPAC Name: N-benzyl-2-[cyclohexylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(=O)NC1CCCCC1)C(C)C
• InChI: InChI=1S/C25H35N3O2S/c1-19(2)28(25(30)26-22-12-8-5-9-13-22)18-24(29)27(16-21-10-6-4-7-11-21)17-23-20(3)14-15-31-23/h4,6-7,10-11,14-15,19,22H,5,8-9,12-13,16-18H2,1-3H3,(H,26,30)
• InChIKey: WUDAPSIKPJBXPT-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.64
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[cyclohexylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of N-benzyl-2-[cyclohexylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4571480) is N-benzyl-2-[cyclohexylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for N-benzyl-2-[cyclohexylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for N-benzyl-2-[cyclohexylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(=O)NC1CCCCC1)C(C)C.

What is the InChIKey of N-benzyl-2-[cyclohexylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is WUDAPSIKPJBXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2S/c1-19(2)28(25(30)26-22-12-8-5-9-13-22)18-24(29)27(16-21-10-6-4-7-11-21)17-23-20(3)14-15-31-23/h4,6-7,10-11,14-15,19,22H,5,8-9,12-13,16-18H2,1-3H3,(H,26,30).

What are the key properties of N-benzyl-2-[cyclohexylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

N-benzyl-2-[cyclohexylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 441.64 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[cyclohexylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4571480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).