1-cyano-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide

C17H16N4O3S — CID 60584227

IUPAC1-cyano-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
SMILESN#CC1(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)CCCCC1
InChIInChI=1S/C17H16N4O3S/c18-11-17(7-2-1-3-8-17)15(22)20-16-19-14(10-25-16)12-5-4-6-13(9-12)21(23)24/h4-6,9-10H,1-3,7-8H2,(H,19,20,22)
InChIKeyYQKZIGLFGRNKCO-UHFFFAOYSA-N
MW356.41 g/mol
LogP4.13
Rot. Bonds4

About 1-cyano-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide

1-cyano-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide (PubChem CID 60584227) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 1-cyano-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
PubChem CID60584227
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name1-cyano-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
SMILESN#CC1(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)CCCCC1
InChIInChI=1S/C17H16N4O3S/c18-11-17(7-2-1-3-8-17)15(22)20-16-19-14(10-25-16)12-5-4-6-13(9-12)21(23)24/h4-6,9-10H,1-3,7-8H2,(H,19,20,22)
InChIKeyYQKZIGLFGRNKCO-UHFFFAOYSA-N
XLogP4.13
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 54.13
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

N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-cyanocyclohexane-1-carboxamide
CID 60584141
1-cyano-N-(3-nitrophenyl)cyclopentane-1-carboxamide
CID 55021433
1-cyano-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)cyclopentane-1-carboxamide
CID 86910120
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278
(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
2-(3-fluorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 51532810
5-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 1247348
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 62856474
2-acetamido-2-cyclopentyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 55461517
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide
CID 16804300

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 1-cyano-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide (CID 60584227) is 1-cyano-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-cyano-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide is N#CC1(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)CCCCC1.
What is the InChIKey of 1-cyano-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide?
The InChIKey is YQKZIGLFGRNKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c18-11-17(7-2-1-3-8-17)15(22)20-16-19-14(10-25-16)12-5-4-6-13(9-12)21(23)24/h4-6,9-10H,1-3,7-8H2,(H,19,20,22).
What are the key properties of 1-cyano-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide?
1-cyano-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide has a molecular weight of 356.41 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 60584227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).