N-(1-amino-2-methylpropan-2-yl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride

C14H17ClN4O3S — CID 119523625

IUPACN-(1-amino-2-methylpropan-2-yl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCC(C)(CN)NC(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1.Cl
InChIInChI=1S/C14H16N4O3S.ClH/c1-14(2,8-15)17-12(19)11-7-22-13(16-11)9-3-5-10(6-4-9)18(20)21;/h3-7H,8,15H2,1-2H3,(H,17,19);1H
InChIKeyAQBPAFVFRSFGKV-UHFFFAOYSA-N
MW356.84 g/mol
LogP2.61
Rot. Bonds5

About N-(1-amino-2-methylpropan-2-yl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride

N-(1-amino-2-methylpropan-2-yl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 119523625) has the molecular formula C14H17ClN4O3S and a molecular weight of 356.84 g/mol. Its IUPAC name is N-(1-amino-2-methylpropan-2-yl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-2-methylpropan-2-yl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID119523625
Molecular FormulaC14H17ClN4O3S
Molecular Weight356.84 g/mol
Exact Mass356.07
IUPAC NameN-(1-amino-2-methylpropan-2-yl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCC(C)(CN)NC(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1.Cl
InChIInChI=1S/C14H16N4O3S.ClH/c1-14(2,8-15)17-12(19)11-7-22-13(16-11)9-3-5-10(6-4-9)18(20)21;/h3-7H,8,15H2,1-2H3,(H,17,19);1H
InChIKeyAQBPAFVFRSFGKV-UHFFFAOYSA-N
XLogP2.61
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 52.61
H-Bond Donors ≤ 52
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-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119998315
N-(1-amino-2-methylpropan-2-yl)-4-nitrobenzamide;hydrochloride
CID 119521328
N-(1-amino-2-methylpropan-2-yl)-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119524567
N-(1-amino-2-methylpropan-2-yl)-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 119522621
4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119188692
2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119199433
N-(4-hydroxy-2-methylbutan-2-yl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 75395541
N-(1-amino-2-cyclopropylpropan-2-yl)-2-phenyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119575714
2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 119214090
2-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119393005
[2-(4-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824348
N-(1-amino-2-methylpropan-2-yl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 119521950

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methylpropan-2-yl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(1-amino-2-methylpropan-2-yl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride (CID 119523625) is N-(1-amino-2-methylpropan-2-yl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-amino-2-methylpropan-2-yl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(1-amino-2-methylpropan-2-yl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride is CC(C)(CN)NC(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1.Cl.
What is the InChIKey of N-(1-amino-2-methylpropan-2-yl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is AQBPAFVFRSFGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S.ClH/c1-14(2,8-15)17-12(19)11-7-22-13(16-11)9-3-5-10(6-4-9)18(20)21;/h3-7H,8,15H2,1-2H3,(H,17,19);1H.
What are the key properties of N-(1-amino-2-methylpropan-2-yl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride?
N-(1-amino-2-methylpropan-2-yl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 356.84 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methylpropan-2-yl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119523625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).