N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide

C26H27N3O5S — CID 3945157

IUPACN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(CN(CC1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C26H27N3O5S/c30-25(27(18-24-9-5-15-35-24)16-20-6-2-1-3-7-20)19-28(17-23-8-4-14-34-23)26(31)21-10-12-22(13-11-21)29(32)33/h1-3,5-7,9-13,15,23H,4,8,14,16-19H2
InChIKeyZJSMWLGBQWAYOB-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.51
Rot. Bonds10

About N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide

N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 3945157) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide
PubChem CID3945157
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC NameN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(CN(CC1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C26H27N3O5S/c30-25(27(18-24-9-5-15-35-24)16-20-6-2-1-3-7-20)19-28(17-23-8-4-14-34-23)26(31)21-10-12-22(13-11-21)29(32)33/h1-3,5-7,9-13,15,23H,4,8,14,16-19H2
InChIKeyZJSMWLGBQWAYOB-UHFFFAOYSA-N
XLogP4.51
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-(oxolan-2-ylmethyl)benzamide
CID 4274481
N-benzyl-2-[(2-chloroacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7351254
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 1059704
N-benzyl-2-[dimethylcarbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7217168
N-benzyl-2-[ethylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7225834
N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5164819
4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 3601941
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 5049359
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
CID 1059578
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 5011647
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide
CID 4278800
(2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]hexanamide
CID 93114165

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide (CID 3945157) is N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide is O=C(CN(CC1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is ZJSMWLGBQWAYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c30-25(27(18-24-9-5-15-35-24)16-20-6-2-1-3-7-20)19-28(17-23-8-4-14-34-23)26(31)21-10-12-22(13-11-21)29(32)33/h1-3,5-7,9-13,15,23H,4,8,14,16-19H2.
What are the key properties of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide?
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 493.59 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 3945157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).