N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-3-(4-nitrophenyl)prop-2-enamide

C27H25N3O6S — CID 4246633

About N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-3-(4-nitrophenyl)prop-2-enamide

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 4246633) has the molecular formula C27H25N3O6S and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 4246633
• Molecular Formula: C27H25N3O6S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.15
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-3-(4-nitrophenyl)prop-2-enamide
• SMILES: O=C(CN(C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C1CC1)N(Cc1ccc2c(c1)OCO2)Cc1cccs1
• InChI: InChI=1S/C27H25N3O6S/c31-26(12-6-19-3-7-22(8-4-19)30(33)34)29(21-9-10-21)17-27(32)28(16-23-2-1-13-37-23)15-20-5-11-24-25(14-20)36-18-35-24/h1-8,11-14,21H,9-10,15-18H2
• InChIKey: KXLJCSCHTALZMU-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 102.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-3-(4-nitrophenyl)prop-2-enamide (CID 4246633) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-3-(4-nitrophenyl)prop-2-enamide is O=C(CN(C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C1CC1)N(Cc1ccc2c(c1)OCO2)Cc1cccs1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is KXLJCSCHTALZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6S/c31-26(12-6-19-3-7-22(8-4-19)30(33)34)29(21-9-10-21)17-27(32)28(16-23-2-1-13-37-23)15-20-5-11-24-25(14-20)36-18-35-24/h1-8,11-14,21H,9-10,15-18H2.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-3-(4-nitrophenyl)prop-2-enamide?

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 519.58 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4246633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).