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

C22H25ClN2O5S — CID 4107830

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4107830) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 4107830
• Molecular Formula: C22H25ClN2O5S
• Molecular Weight: 464.97 g/mol
• Exact Mass: 464.12
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: O=C(CN(CC1CCCO1)C(=O)CCl)N(Cc1ccc2c(c1)OCO2)Cc1cccs1
• InChI: InChI=1S/C22H25ClN2O5S/c23-10-21(26)25(12-17-3-1-7-28-17)14-22(27)24(13-18-4-2-8-31-18)11-16-5-6-19-20(9-16)30-15-29-19/h2,4-6,8-9,17H,1,3,7,10-15H2
• InChIKey: POWULKSLHNJCRW-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.97
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 4107830) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

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

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

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

The InChIKey is POWULKSLHNJCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c23-10-21(26)25(12-17-3-1-7-28-17)14-22(27)24(13-18-4-2-8-31-18)11-16-5-6-19-20(9-16)30-15-29-19/h2,4-6,8-9,17H,1,3,7,10-15H2.

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 464.97 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4107830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).