N-(cyclohexylmethyl)-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide

C21H26N4O4S — CID 4523802

IUPACN-(cyclohexylmethyl)-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1csc(NC(=O)CN(CC2CCCCC2)C(=O)c2ccc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H26N4O4S/c1-14-8-9-17(10-18(14)25(28)29)20(27)24(11-16-6-4-3-5-7-16)12-19(26)23-21-22-15(2)13-30-21/h8-10,13,16H,3-7,11-12H2,1-2H3,(H,22,23,26)
InChIKeyQHTXCMLIXWIYHG-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.33
Rot. Bonds7

About N-(cyclohexylmethyl)-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide

N-(cyclohexylmethyl)-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 4523802) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID4523802
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN-(cyclohexylmethyl)-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1csc(NC(=O)CN(CC2CCCCC2)C(=O)c2ccc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H26N4O4S/c1-14-8-9-17(10-18(14)25(28)29)20(27)24(11-16-6-4-3-5-7-16)12-19(26)23-21-22-15(2)13-30-21/h8-10,13,16H,3-7,11-12H2,1-2H3,(H,22,23,26)
InChIKeyQHTXCMLIXWIYHG-UHFFFAOYSA-N
XLogP4.33
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.33
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

4-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 7225517
N-(cyclohexylmethyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-2-thiophen-2-ylacetamide
CID 4226698
2-cyclopentyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 71943790
N-ethyl-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 814196
N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 3460973
3,5-dichloro-N-cyclohexyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 4291757
N-ethyl-4-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 24529355
N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 5226570
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-[acetyl(cyclohexyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 813891
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methyl-3-nitrobenzamide
CID 5212449
N-(cyclohexylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 4155344

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-(cyclohexylmethyl)-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide (CID 4523802) is N-(cyclohexylmethyl)-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-(cyclohexylmethyl)-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-(cyclohexylmethyl)-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide is Cc1csc(NC(=O)CN(CC2CCCCC2)C(=O)c2ccc(C)c([N+](=O)[O-])c2)n1.
What is the InChIKey of N-(cyclohexylmethyl)-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is QHTXCMLIXWIYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-14-8-9-17(10-18(14)25(28)29)20(27)24(11-16-6-4-3-5-7-16)12-19(26)23-21-22-15(2)13-30-21/h8-10,13,16H,3-7,11-12H2,1-2H3,(H,22,23,26).
What are the key properties of N-(cyclohexylmethyl)-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
N-(cyclohexylmethyl)-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 430.53 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 4523802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).