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

C25H23N3O6S — CID 4258861

IUPACN-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-nitrobenzamide
SMILESO=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CC1)N(Cc1ccc2c(c1)OCO2)Cc1cccs1
InChIInChI=1S/C25H23N3O6S/c29-24(15-27(19-8-9-19)25(30)18-4-6-20(7-5-18)28(31)32)26(14-21-2-1-11-35-21)13-17-3-10-22-23(12-17)34-16-33-22/h1-7,10-12,19H,8-9,13-16H2
InChIKeySGOSTBCODQAAOL-UHFFFAOYSA-N
MW493.54 g/mol
LogP4.22
Rot. Bonds9

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

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-nitrobenzamide (PubChem CID 4258861) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-nitrobenzamide
PubChem CID4258861
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC NameN-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-nitrobenzamide
SMILESO=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CC1)N(Cc1ccc2c(c1)OCO2)Cc1cccs1
InChIInChI=1S/C25H23N3O6S/c29-24(15-27(19-8-9-19)25(30)18-4-6-20(7-5-18)28(31)32)26(14-21-2-1-11-35-21)13-17-3-10-22-23(12-17)34-16-33-22/h1-7,10-12,19H,8-9,13-16H2
InChIKeySGOSTBCODQAAOL-UHFFFAOYSA-N
XLogP4.22
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
CID 42776366
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-3-(4-nitrophenyl)prop-2-enamide
CID 4246633
2-[acetyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 4164485
N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4689838
(E)-N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 6113614
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4555589
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 1028772
N-(1,3-benzodioxol-5-ylmethyl)-2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4172000
N-cyclopropyl-4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
CID 4694387
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 4565380
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide
CID 4278800
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 3945157

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-nitrobenzamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-nitrobenzamide (CID 4258861) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-nitrobenzamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-nitrobenzamide is O=C(CN(C(=O)c1ccc([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-4-nitrobenzamide?
The InChIKey is SGOSTBCODQAAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S/c29-24(15-27(19-8-9-19)25(30)18-4-6-20(7-5-18)28(31)32)26(14-21-2-1-11-35-21)13-17-3-10-22-23(12-17)34-16-33-22/h1-7,10-12,19H,8-9,13-16H2.
What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-nitrobenzamide?
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-nitrobenzamide has a molecular weight of 493.54 g/mol, XLogP of 4.22, 9 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-4-nitrobenzamide is sourced from PubChem (CID 4258861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).