2-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;hydrochloride

C17H22ClN5O3S — CID 119393005

IUPAC2-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NCCCN1CCNCC1)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H21N5O3S.ClH/c23-16(19-6-1-9-21-10-7-18-8-11-21)15-12-26-17(20-15)13-2-4-14(5-3-13)22(24)25;/h2-5,12,18H,1,6-11H2,(H,19,23);1H
InChIKeyYRRFVRYLYLMVTG-UHFFFAOYSA-N
MW411.92 g/mol
LogP2.17
Rot. Bonds7

About 2-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;hydrochloride

2-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 119393005) has the molecular formula C17H22ClN5O3S and a molecular weight of 411.92 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID119393005
Molecular FormulaC17H22ClN5O3S
Molecular Weight411.92 g/mol
Exact Mass411.11
IUPAC Name2-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NCCCN1CCNCC1)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H21N5O3S.ClH/c23-16(19-6-1-9-21-10-7-18-8-11-21)15-12-26-17(20-15)13-2-4-14(5-3-13)22(24)25;/h2-5,12,18H,1,6-11H2,(H,19,23);1H
InChIKeyYRRFVRYLYLMVTG-UHFFFAOYSA-N
XLogP2.17
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 119393747
2-(furan-3-yl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119394566
N-(2-piperazin-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 119448939
2-(2-chlorophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 119392076
N-(3-piperazin-1-ylpropyl)-2-pyrazin-2-yl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119392029
N-(2-piperazin-1-ylethyl)-2-(4-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide
CID 119448074
N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119393049
2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 119446990
2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119392673
5-nitro-N-(3-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide;hydrochloride
CID 119391354
N-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119448321
2-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119394311

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;hydrochloride (CID 119393005) is 2-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;hydrochloride is Cl.O=C(NCCCN1CCNCC1)c1csc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is YRRFVRYLYLMVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S.ClH/c23-16(19-6-1-9-21-10-7-18-8-11-21)15-12-26-17(20-15)13-2-4-14(5-3-13)22(24)25;/h2-5,12,18H,1,6-11H2,(H,19,23);1H.
What are the key properties of 2-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;hydrochloride?
2-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 411.92 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119393005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).