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

C16H21ClN4O3S — CID 119588771

IUPACN-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCC(C)CC(CN)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1.Cl
InChIInChI=1S/C16H20N4O3S.ClH/c1-10(2)6-12(8-17)18-15(21)14-9-24-16(19-14)11-4-3-5-13(7-11)20(22)23;/h3-5,7,9-10,12H,6,8,17H2,1-2H3,(H,18,21);1H
InChIKeyFDLXDVJBBWXZAP-UHFFFAOYSA-N
MW384.89 g/mol
LogP3.24
Rot. Bonds7

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

N-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 119588771) has the molecular formula C16H21ClN4O3S and a molecular weight of 384.89 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID119588771
Molecular FormulaC16H21ClN4O3S
Molecular Weight384.89 g/mol
Exact Mass384.10
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCC(C)CC(CN)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1.Cl
InChIInChI=1S/C16H20N4O3S.ClH/c1-10(2)6-12(8-17)18-15(21)14-9-24-16(19-14)11-4-3-5-13(7-11)20(22)23;/h3-5,7,9-10,12H,6,8,17H2,1-2H3,(H,18,21);1H
InChIKeyFDLXDVJBBWXZAP-UHFFFAOYSA-N
XLogP3.24
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 53.24
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-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119499639
(2R)-3-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119369388
N-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 111433598
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119509488
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-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119568446
N-(1-amino-4-methylpentan-2-yl)-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 119588329
N-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride
CID 119587651
N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120602389
N-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119998315
(2R)-4-methyl-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 92928991

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride (CID 119588771) is N-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride is CC(C)CC(CN)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1.Cl.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is FDLXDVJBBWXZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S.ClH/c1-10(2)6-12(8-17)18-15(21)14-9-24-16(19-14)11-4-3-5-13(7-11)20(22)23;/h3-5,7,9-10,12H,6,8,17H2,1-2H3,(H,18,21);1H.
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride?
N-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 384.89 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119588771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).