N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide

C16H19N3O3S2 — CID 112791136

IUPACN-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
SMILESCCC(C)(C)NC(=O)c1ccc(Sc2nc(C)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O3S2/c1-5-16(3,4)18-14(20)11-6-7-13(12(8-11)19(21)22)24-15-17-10(2)9-23-15/h6-9H,5H2,1-4H3,(H,18,20)
InChIKeyLXHGWAXJWWYUEZ-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.43
Rot. Bonds6

About N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide

N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 112791136) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
PubChem CID112791136
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC NameN-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
SMILESCCC(C)(C)NC(=O)c1ccc(Sc2nc(C)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O3S2/c1-5-16(3,4)18-14(20)11-6-7-13(12(8-11)19(21)22)24-15-17-10(2)9-23-15/h6-9H,5H2,1-4H3,(H,18,20)
InChIKeyLXHGWAXJWWYUEZ-UHFFFAOYSA-N
XLogP4.43
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.43
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-(2-amino-2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 119627793
N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 27538967
N-(1-hydroxy-3-methylpentan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 75440728
N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 97332704
N-(5-methyl-1H-pyrazol-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 55866904
N-[4-(2-amino-2-oxoethyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 55614464
(4-tert-butylphenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2426463
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656
N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 38283926
methyl 4-methyl-2-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxylate
CID 55383656
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 35971968
2-methyl-3-[methyl-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]propanoic acid
CID 122111889

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide (CID 112791136) is N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide is CCC(C)(C)NC(=O)c1ccc(Sc2nc(C)cs2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is LXHGWAXJWWYUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c1-5-16(3,4)18-14(20)11-6-7-13(12(8-11)19(21)22)24-15-17-10(2)9-23-15/h6-9H,5H2,1-4H3,(H,18,20).
What are the key properties of N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 365.48 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 112791136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).