N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-cyclopropyl-3-nitrobenzamide

C16H15N3O4S — CID 17026420

IUPACN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-cyclopropyl-3-nitrobenzamide
SMILESCC(=O)c1sc(N(C(=O)c2cccc([N+](=O)[O-])c2)C2CC2)nc1C
InChIInChI=1S/C16H15N3O4S/c1-9-14(10(2)20)24-16(17-9)18(12-6-7-12)15(21)11-4-3-5-13(8-11)19(22)23/h3-5,8,12H,6-7H2,1-2H3
InChIKeyUPSQHULFRXLHCR-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.37
Rot. Bonds5

About N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-cyclopropyl-3-nitrobenzamide

N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-cyclopropyl-3-nitrobenzamide (PubChem CID 17026420) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-cyclopropyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-cyclopropyl-3-nitrobenzamide
PubChem CID17026420
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC NameN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-cyclopropyl-3-nitrobenzamide
SMILESCC(=O)c1sc(N(C(=O)c2cccc([N+](=O)[O-])c2)C2CC2)nc1C
InChIInChI=1S/C16H15N3O4S/c1-9-14(10(2)20)24-16(17-9)18(12-6-7-12)15(21)11-4-3-5-13(8-11)19(22)23/h3-5,8,12H,6-7H2,1-2H3
InChIKeyUPSQHULFRXLHCR-UHFFFAOYSA-N
XLogP3.37
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.37
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'}

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Related Compounds

N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 3651293
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 82326055
4-methyl-2-(N-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 30141715
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-3-nitrobenzamide
CID 61230667
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 41110729
4-methyl-2-[methyl(methylsulfonyl)amino]-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 100774035
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
CID 43595788
N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-nitrobenzamide
CID 135673252
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 3463624
N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide
CID 121123486
4-methyl-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
CID 42853358

Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-cyclopropyl-3-nitrobenzamide?
The IUPAC name of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-cyclopropyl-3-nitrobenzamide (CID 17026420) is N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-cyclopropyl-3-nitrobenzamide.
What is the SMILES notation for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-cyclopropyl-3-nitrobenzamide?
The canonical SMILES for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-cyclopropyl-3-nitrobenzamide is CC(=O)c1sc(N(C(=O)c2cccc([N+](=O)[O-])c2)C2CC2)nc1C.
What is the InChIKey of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-cyclopropyl-3-nitrobenzamide?
The InChIKey is UPSQHULFRXLHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-9-14(10(2)20)24-16(17-9)18(12-6-7-12)15(21)11-4-3-5-13(8-11)19(22)23/h3-5,8,12H,6-7H2,1-2H3.
What are the key properties of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-cyclopropyl-3-nitrobenzamide?
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-cyclopropyl-3-nitrobenzamide has a molecular weight of 345.38 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-cyclopropyl-3-nitrobenzamide is sourced from PubChem (CID 17026420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).