N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

C27H28ClN3O5S — CID 4126759

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4126759) has the molecular formula C27H28ClN3O5S and a molecular weight of 542.06 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 4126759
• Molecular Formula: C27H28ClN3O5S
• Molecular Weight: 542.06 g/mol
• Exact Mass: 541.14
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: O=C(CN(CC1CCCO1)C(=O)Nc1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)Cc1cccs1
• InChI: InChI=1S/C27H28ClN3O5S/c28-20-6-8-21(9-7-20)29-27(33)31(15-22-3-1-11-34-22)17-26(32)30(16-23-4-2-12-37-23)14-19-5-10-24-25(13-19)36-18-35-24/h2,4-10,12-13,22H,1,3,11,14-18H2,(H,29,33)
• InChIKey: FWSDULGWDLYVFZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.06
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 4126759) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is O=C(CN(CC1CCCO1)C(=O)Nc1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)Cc1cccs1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is FWSDULGWDLYVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O5S/c28-20-6-8-21(9-7-20)29-27(33)31(15-22-3-1-11-34-22)17-26(32)30(16-23-4-2-12-37-23)14-19-5-10-24-25(13-19)36-18-35-24/h2,4-10,12-13,22H,1,3,11,14-18H2,(H,29,33).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 542.06 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4126759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).