N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide

C20H24N4O4S — CID 3651293

IUPACN-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1nc(NC(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)C2CCCCC2)sc1C
InChIInChI=1S/C20H24N4O4S/c1-13-14(2)29-20(21-13)22-18(25)12-23(16-8-4-3-5-9-16)19(26)15-7-6-10-17(11-15)24(27)28/h6-7,10-11,16H,3-5,8-9,12H2,1-2H3,(H,21,22,25)
InChIKeyJCKCKODFMAGVQM-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.08
Rot. Bonds6

About N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide

N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 3651293) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID3651293
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC NameN-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1nc(NC(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)C2CCCCC2)sc1C
InChIInChI=1S/C20H24N4O4S/c1-13-14(2)29-20(21-13)22-18(25)12-23(16-8-4-3-5-9-16)19(26)15-7-6-10-17(11-15)24(27)28/h6-7,10-11,16H,3-5,8-9,12H2,1-2H3,(H,21,22,25)
InChIKeyJCKCKODFMAGVQM-UHFFFAOYSA-N
XLogP4.08
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.08
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-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 4068709
N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide
CID 3128602
N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]butanamide
CID 4217524
2-[cyclohexyl-(2-phenylsulfanylacetyl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 4229536
N-cyclopropyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-hexylbenzamide
CID 5200011
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide
CID 3323883
4-chloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 5145350
3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 4008748
3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 3495587
N-ethyl-3-nitro-N-piperidin-3-ylbenzamide
CID 63636738
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-cyclopropyl-3-nitrobenzamide
CID 17026420
3-chloro-N-cyclohexyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 3597841

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide (CID 3651293) is N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide is Cc1nc(NC(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)C2CCCCC2)sc1C.
What is the InChIKey of N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is JCKCKODFMAGVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-13-14(2)29-20(21-13)22-18(25)12-23(16-8-4-3-5-9-16)19(26)15-7-6-10-17(11-15)24(27)28/h6-7,10-11,16H,3-5,8-9,12H2,1-2H3,(H,21,22,25).
What are the key properties of N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 416.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 3651293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).