N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide

C25H23F2N3O4S — CID 4256505

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4256505) has the molecular formula C25H23F2N3O4S and a molecular weight of 499.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 4256505
• Molecular Formula: C25H23F2N3O4S
• Molecular Weight: 499.54 g/mol
• Exact Mass: 499.14
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C25H23F2N3O4S/c1-2-9-29(25(32)28-18-6-7-20(26)21(27)12-18)15-24(31)30(14-19-4-3-10-35-19)13-17-5-8-22-23(11-17)34-16-33-22/h2-8,10-12H,1,9,13-16H2,(H,28,32)
• InChIKey: SORBVKSIQIKKEI-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.54
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide (CID 4256505) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide is C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)Nc1ccc(F)c(F)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is SORBVKSIQIKKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O4S/c1-2-9-29(25(32)28-18-6-7-20(26)21(27)12-18)15-24(31)30(14-19-4-3-10-35-19)13-17-5-8-22-23(11-17)34-16-33-22/h2-8,10-12H,1,9,13-16H2,(H,28,32).

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 499.54 g/mol, XLogP of 5.00, 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-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4256505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).