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

C17H18N4O4S — CID 60502105

IUPACN-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)c1
InChIInChI=1S/C17H18N4O4S/c1-12-3-2-4-13(11-12)18-17(23)20-9-7-19(8-10-20)16(22)14-5-6-15(26-14)21(24)25/h2-6,11H,7-10H2,1H3,(H,18,23)
InChIKeyLXAXDZPBUUJWMT-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.95
Rot. Bonds3

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

N-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide (PubChem CID 60502105) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
PubChem CID60502105
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC NameN-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)c1
InChIInChI=1S/C17H18N4O4S/c1-12-3-2-4-13(11-12)18-17(23)20-9-7-19(8-10-20)16(22)14-5-6-15(26-14)21(24)25/h2-6,11H,7-10H2,1H3,(H,18,23)
InChIKeyLXAXDZPBUUJWMT-UHFFFAOYSA-N
XLogP2.95
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.95
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-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
CID 60502135
N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide
CID 49467498
N-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43076993
4-benzoyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 18101727
4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56509810
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7459048
N-(3-methylphenyl)-4-(4-methylthiophene-3-carbonyl)piperazine-1-carboxamide
CID 122146787
N-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43076989
4-cyclopropylidene-N-(3-methylphenyl)piperidine-1-carboxamide
CID 121187164
4-(3-aminobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride
CID 119765351
N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43077005
N-(3-methylphenyl)-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide
CID 9218497

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide (CID 60502105) is N-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)c1.
What is the InChIKey of N-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide?
The InChIKey is LXAXDZPBUUJWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-12-3-2-4-13(11-12)18-17(23)20-9-7-19(8-10-20)16(22)14-5-6-15(26-14)21(24)25/h2-6,11H,7-10H2,1H3,(H,18,23).
What are the key properties of N-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide?
N-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide has a molecular weight of 374.42 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 60502105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).