N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C27H28ClN3O4S — CID 4296825

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4296825) has the molecular formula C27H28ClN3O4S and a molecular weight of 526.06 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 4296825
• Molecular Formula: C27H28ClN3O4S
• Molecular Weight: 526.06 g/mol
• Exact Mass: 525.15
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: Cc1ccsc1CN(Cc1ccc2c(c1)OCO2)C(=O)CN(CC1CC1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C27H28ClN3O4S/c1-18-9-10-36-25(18)15-30(14-20-7-8-23-24(11-20)35-17-34-23)26(32)16-31(13-19-5-6-19)27(33)29-22-4-2-3-21(28)12-22/h2-4,7-12,19H,5-6,13-17H2,1H3,(H,29,33)
• InChIKey: XUWOFJXLWJHROI-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.06
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4296825) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CN(Cc1ccc2c(c1)OCO2)C(=O)CN(CC1CC1)C(=O)Nc1cccc(Cl)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is XUWOFJXLWJHROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4S/c1-18-9-10-36-25(18)15-30(14-20-7-8-23-24(11-20)35-17-34-23)26(32)16-31(13-19-5-6-19)27(33)29-22-4-2-3-21(28)12-22/h2-4,7-12,19H,5-6,13-17H2,1H3,(H,29,33).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 526.06 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4296825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).