N-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide

C14H16N4O3S — CID 119998315

IUPACN-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESCC(CN)CNC(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H16N4O3S/c1-9(6-15)7-16-13(19)12-8-22-14(17-12)10-2-4-11(5-3-10)18(20)21/h2-5,8-9H,6-7,15H2,1H3,(H,16,19)
InChIKeyKNACNSPKHVXXTJ-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.04
Rot. Bonds6

About N-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide

N-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 119998315) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide
PubChem CID119998315
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC NameN-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESCC(CN)CNC(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H16N4O3S/c1-9(6-15)7-16-13(19)12-8-22-14(17-12)10-2-4-11(5-3-10)18(20)21/h2-5,8-9H,6-7,15H2,1H3,(H,16,19)
InChIKeyKNACNSPKHVXXTJ-UHFFFAOYSA-N
XLogP2.04
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.04
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-methoxyphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119998203
N-(1-amino-2-methylpropan-2-yl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119523625
4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119188692
2-[2-methylpropyl-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 119193459
N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119499639
N-(1,4-dioxan-2-ylmethyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 49381396
N-(3-amino-2-methylpropyl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119996957
2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 119214090
N-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 111433598
2-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119393005
N-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119588771
2-phenyl-N-[(2R)-2-phenylpropyl]-1,3-thiazole-4-carboxamide
CID 9457088

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide (CID 119998315) is N-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide is CC(CN)CNC(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is KNACNSPKHVXXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-9(6-15)7-16-13(19)12-8-22-14(17-12)10-2-4-11(5-3-10)18(20)21/h2-5,8-9H,6-7,15H2,1H3,(H,16,19).
What are the key properties of N-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide?
N-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 320.37 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119998315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).