(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone

C16H14ClN3O4S — CID 46456186

IUPAC(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C16H14ClN3O4S/c17-12-4-2-1-3-11(12)15(21)18-7-9-19(10-8-18)16(22)13-5-6-14(25-13)20(23)24/h1-6H,7-10H2
InChIKeyNMNKMCQILKIZHG-UHFFFAOYSA-N
MW379.83 g/mol
LogP2.91
Rot. Bonds3

About (2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone

(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 46456186) has the molecular formula C16H14ClN3O4S and a molecular weight of 379.83 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
PubChem CID46456186
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC Name(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C16H14ClN3O4S/c17-12-4-2-1-3-11(12)15(21)18-7-9-19(10-8-18)16(22)13-5-6-14(25-13)20(23)24/h1-6H,7-10H2
InChIKeyNMNKMCQILKIZHG-UHFFFAOYSA-N
XLogP2.91
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 52.91
H-Bond Donors ≤ 50
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

[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 86894253
[4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 7535276
N-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43076989
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
[1-(4-chlorobenzoyl)piperidin-4-yl]-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456257
N-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
CID 60502135
(4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46464889
(5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26554394
[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 133409452
N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43077005
(5-nitrothiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 17393436
6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 166237583

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone (CID 46456186) is (2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])s1)N1CCN(C(=O)c2ccccc2Cl)CC1.
What is the InChIKey of (2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone?
The InChIKey is NMNKMCQILKIZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S/c17-12-4-2-1-3-11(12)15(21)18-7-9-19(10-8-18)16(22)13-5-6-14(25-13)20(23)24/h1-6H,7-10H2.
What are the key properties of (2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone?
(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 379.83 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46456186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).