4-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide

C18H20N4O5S — CID 7225517

IUPAC4-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
SMILESCc1ccc(C(=O)N(CC(=O)Nc2nccs2)C[C@@H]2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O5S/c1-12-4-5-13(9-15(12)22(25)26)17(24)21(10-14-3-2-7-27-14)11-16(23)20-18-19-6-8-28-18/h4-6,8-9,14H,2-3,7,10-11H2,1H3,(H,19,20,23)/t14-/m0/s1
InChIKeyJTCUKTDJZWJJOS-AWEZNQCLSA-N
MW404.45 g/mol
LogP2.62
Rot. Bonds7

About 4-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide

4-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide (PubChem CID 7225517) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
PubChem CID7225517
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name4-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
SMILESCc1ccc(C(=O)N(CC(=O)Nc2nccs2)C[C@@H]2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O5S/c1-12-4-5-13(9-15(12)22(25)26)17(24)21(10-14-3-2-7-27-14)11-16(23)20-18-19-6-8-28-18/h4-6,8-9,14H,2-3,7,10-11H2,1H3,(H,19,20,23)/t14-/m0/s1
InChIKeyJTCUKTDJZWJJOS-AWEZNQCLSA-N
XLogP2.62
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
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

3-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 4554297
N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-pentylbenzamide
CID 4178984
4-chloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 5145350
2,2-dimethyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide
CID 4582238
N-(cyclohexylmethyl)-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 4523802
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8504329
N'-[[(2S)-oxolan-2-yl]methyl]-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 7224314
N-(4-methyl-3-nitrophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]acetamide
CID 51108261
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide
CID 51958283
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1059457
4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135857848
4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55389172

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide (CID 7225517) is 4-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide is Cc1ccc(C(=O)N(CC(=O)Nc2nccs2)C[C@@H]2CCCO2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide?
The InChIKey is JTCUKTDJZWJJOS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-12-4-5-13(9-15(12)22(25)26)17(24)21(10-14-3-2-7-27-14)11-16(23)20-18-19-6-8-28-18/h4-6,8-9,14H,2-3,7,10-11H2,1H3,(H,19,20,23)/t14-/m0/s1.
What are the key properties of 4-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide?
4-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide has a molecular weight of 404.45 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 7225517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).