N-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide

C17H17ClN4O4S — CID 60502135

IUPACN-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1Cl
InChIInChI=1S/C17H17ClN4O4S/c1-11-2-3-12(10-13(11)18)19-17(24)21-8-6-20(7-9-21)16(23)14-4-5-15(27-14)22(25)26/h2-5,10H,6-9H2,1H3,(H,19,24)
InChIKeyPMNXGNDYGZDGFL-UHFFFAOYSA-N
MW408.87 g/mol
LogP3.61
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide

N-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide (PubChem CID 60502135) has the molecular formula C17H17ClN4O4S and a molecular weight of 408.87 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
PubChem CID60502135
Molecular FormulaC17H17ClN4O4S
Molecular Weight408.87 g/mol
Exact Mass408.07
IUPAC NameN-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1Cl
InChIInChI=1S/C17H17ClN4O4S/c1-11-2-3-12(10-13(11)18)19-17(24)21-8-6-20(7-9-21)16(23)14-4-5-15(27-14)22(25)26/h2-5,10H,6-9H2,1H3,(H,19,24)
InChIKeyPMNXGNDYGZDGFL-UHFFFAOYSA-N
XLogP3.61
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
CID 60502105
N-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43076993
N-(3-chloro-4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine-1-carboxamide
CID 71907716
N-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43076989
(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456186
4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 43076987
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
N-(3-chloro-4-methylphenyl)-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 80703460
N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43077005
N-(3-chloro-4-methylphenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 17185093
N-(4-ethoxyphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43076998
2-(2,5-dimethylphenoxy)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 46464795

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide (CID 60502135) is N-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide?
The InChIKey is PMNXGNDYGZDGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O4S/c1-11-2-3-12(10-13(11)18)19-17(24)21-8-6-20(7-9-21)16(23)14-4-5-15(27-14)22(25)26/h2-5,10H,6-9H2,1H3,(H,19,24).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide?
N-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide has a molecular weight of 408.87 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 60502135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).