3-nitro-N-[2-oxo-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]benzamide

C19H21N3O5S — CID 112795559

IUPAC3-nitro-N-[2-oxo-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]benzamide
SMILESO=C(NCC(=O)N(Cc1cccs1)CC1CCCO1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O5S/c23-18(11-20-19(24)14-4-1-5-15(10-14)22(25)26)21(12-16-6-2-8-27-16)13-17-7-3-9-28-17/h1,3-5,7,9-10,16H,2,6,8,11-13H2,(H,20,24)
InChIKeyOAQQLBQYOOSHJD-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.59
Rot. Bonds8

About 3-nitro-N-[2-oxo-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]benzamide

3-nitro-N-[2-oxo-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]benzamide (PubChem CID 112795559) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-nitro-N-[2-oxo-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2-oxo-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]benzamide
PubChem CID112795559
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name3-nitro-N-[2-oxo-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]benzamide
SMILESO=C(NCC(=O)N(Cc1cccs1)CC1CCCO1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O5S/c23-18(11-20-19(24)14-4-1-5-15(10-14)22(25)26)21(12-16-6-2-8-27-16)13-17-7-3-9-28-17/h1,3-5,7,9-10,16H,2,6,8,11-13H2,(H,20,24)
InChIKeyOAQQLBQYOOSHJD-UHFFFAOYSA-N
XLogP2.59
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)butanamide
CID 60717923
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 3945157
N-(oxolan-2-ylmethyl)-2-(propylamino)-N-(thiophen-2-ylmethyl)acetamide
CID 60687494
3-iodo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55389165
N-[cyclobutylmethyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]-3-nitrobenzamide
CID 1256159
N-(oxolan-2-ylmethyl)-3-[(2-phenylacetyl)amino]-N-(thiophen-2-ylmethyl)propanamide
CID 134012194
1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)urea
CID 95581392
4-(2-methoxyethylamino)-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55505263
2-(3-methylphenoxy)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 55438272
3-cyano-N-[[(2R)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 51981233
1-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-ynyl-1-(thiophen-2-ylmethyl)urea
CID 94179313

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-oxo-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]benzamide?
The IUPAC name of 3-nitro-N-[2-oxo-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]benzamide (CID 112795559) is 3-nitro-N-[2-oxo-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]benzamide.
What is the SMILES notation for 3-nitro-N-[2-oxo-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]benzamide?
The canonical SMILES for 3-nitro-N-[2-oxo-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]benzamide is O=C(NCC(=O)N(Cc1cccs1)CC1CCCO1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[2-oxo-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]benzamide?
The InChIKey is OAQQLBQYOOSHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c23-18(11-20-19(24)14-4-1-5-15(10-14)22(25)26)21(12-16-6-2-8-27-16)13-17-7-3-9-28-17/h1,3-5,7,9-10,16H,2,6,8,11-13H2,(H,20,24).
What are the key properties of 3-nitro-N-[2-oxo-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]benzamide?
3-nitro-N-[2-oxo-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]benzamide has a molecular weight of 403.46 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-oxo-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]benzamide is sourced from PubChem (CID 112795559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).