3-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-4-nitrobenzamide

C15H17N3O3S — CID 122148296

IUPAC3-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-4-nitrobenzamide
SMILESCc1cnc(C(C)(C)NC(=O)c2ccc([N+](=O)[O-])c(C)c2)s1
InChIInChI=1S/C15H17N3O3S/c1-9-7-11(5-6-12(9)18(20)21)13(19)17-15(3,4)14-16-8-10(2)22-14/h5-8H,1-4H3,(H,17,19)
InChIKeyWCJZLKRCNZLRJC-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.33
Rot. Bonds4

About 3-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-4-nitrobenzamide

3-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-4-nitrobenzamide (PubChem CID 122148296) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-4-nitrobenzamide
PubChem CID122148296
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name3-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-4-nitrobenzamide
SMILESCc1cnc(C(C)(C)NC(=O)c2ccc([N+](=O)[O-])c(C)c2)s1
InChIInChI=1S/C15H17N3O3S/c1-9-7-11(5-6-12(9)18(20)21)13(19)17-15(3,4)14-16-8-10(2)22-14/h5-8H,1-4H3,(H,17,19)
InChIKeyWCJZLKRCNZLRJC-UHFFFAOYSA-N
XLogP3.33
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]pyridine-3-carboxylic acid
CID 146137005
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide
CID 103895543
N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide
CID 115884620
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide
CID 18165891
N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide
CID 111334968
N-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide
CID 106168375
3-methyl-4-nitro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3985310
N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
3-[(3-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64528441
N'-(4-bromobenzoyl)-3-methyl-4-nitrobenzohydrazide
CID 4811360

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-4-nitrobenzamide (CID 122148296) is 3-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-4-nitrobenzamide is Cc1cnc(C(C)(C)NC(=O)c2ccc([N+](=O)[O-])c(C)c2)s1.
What is the InChIKey of 3-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-4-nitrobenzamide?
The InChIKey is WCJZLKRCNZLRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-9-7-11(5-6-12(9)18(20)21)13(19)17-15(3,4)14-16-8-10(2)22-14/h5-8H,1-4H3,(H,17,19).
What are the key properties of 3-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-4-nitrobenzamide?
3-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-4-nitrobenzamide has a molecular weight of 319.39 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 122148296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).