N-benzyl-2-[cyclohexylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C28H40N4O3S — CID 46124195

About N-benzyl-2-[cyclohexylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[cyclohexylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 46124195) has the molecular formula C28H40N4O3S and a molecular weight of 512.72 g/mol. Its IUPAC name is N-benzyl-2-[cyclohexylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[cyclohexylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 46124195
• Molecular Formula: C28H40N4O3S
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.28
• IUPAC Name: N-benzyl-2-[cyclohexylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CCN2CCOCC2)C(=O)NC2CCCCC2)s1
• InChI: InChI=1S/C28H40N4O3S/c1-23-12-13-26(36-23)21-32(20-24-8-4-2-5-9-24)27(33)22-31(15-14-30-16-18-35-19-17-30)28(34)29-25-10-6-3-7-11-25/h2,4-5,8-9,12-13,25H,3,6-7,10-11,14-22H2,1H3,(H,29,34)
• InChIKey: XLQNBDDORSRSQI-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[cyclohexylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of N-benzyl-2-[cyclohexylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 46124195) is N-benzyl-2-[cyclohexylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for N-benzyl-2-[cyclohexylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for N-benzyl-2-[cyclohexylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CCN2CCOCC2)C(=O)NC2CCCCC2)s1.

What is the InChIKey of N-benzyl-2-[cyclohexylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is XLQNBDDORSRSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3S/c1-23-12-13-26(36-23)21-32(20-24-8-4-2-5-9-24)27(33)22-31(15-14-30-16-18-35-19-17-30)28(34)29-25-10-6-3-7-11-25/h2,4-5,8-9,12-13,25H,3,6-7,10-11,14-22H2,1H3,(H,29,34).

What are the key properties of N-benzyl-2-[cyclohexylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

N-benzyl-2-[cyclohexylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 512.72 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[cyclohexylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 46124195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).