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

C16H19ClN4O3S — CID 120602389

IUPACN-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCC1CC(NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)CCN1.Cl
InChIInChI=1S/C16H18N4O3S.ClH/c1-10-7-12(5-6-17-10)18-15(21)14-9-24-16(19-14)11-3-2-4-13(8-11)20(22)23;/h2-4,8-10,12,17H,5-7H2,1H3,(H,18,21);1H
InChIKeyRHXDYAPLNHIKBQ-UHFFFAOYSA-N
MW382.87 g/mol
LogP3.01
Rot. Bonds4

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

N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 120602389) has the molecular formula C16H19ClN4O3S and a molecular weight of 382.87 g/mol. Its IUPAC name is N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID120602389
Molecular FormulaC16H19ClN4O3S
Molecular Weight382.87 g/mol
Exact Mass382.09
IUPAC NameN-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCC1CC(NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)CCN1.Cl
InChIInChI=1S/C16H18N4O3S.ClH/c1-10-7-12(5-6-17-10)18-15(21)14-9-24-16(19-14)11-3-2-4-13(8-11)20(22)23;/h2-4,8-10,12,17H,5-7H2,1H3,(H,18,21);1H
InChIKeyRHXDYAPLNHIKBQ-UHFFFAOYSA-N
XLogP3.01
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 53.01
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-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120557885
2-(furan-3-yl)-N-(2-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120602125
N-(2-methylpiperidin-4-yl)-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 120599281
2-(2-methylphenyl)-N-(2-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120598681
(3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119580818
N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 97011678
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119509488
N-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 111433598
N-(2-methylpiperidin-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 120599425
N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 95068183
N-(2-methylpiperidin-4-yl)-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride
CID 120598419
N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119499639

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride (CID 120602389) is N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride is CC1CC(NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)CCN1.Cl.
What is the InChIKey of N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is RHXDYAPLNHIKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S.ClH/c1-10-7-12(5-6-17-10)18-15(21)14-9-24-16(19-14)11-3-2-4-13(8-11)20(22)23;/h2-4,8-10,12,17H,5-7H2,1H3,(H,18,21);1H.
What are the key properties of N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride?
N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 382.87 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 120602389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).