[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone

C16H16ClN3O3S — CID 27841515

IUPAC[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C16H16ClN3O3S/c17-15-6-5-12(24-15)11-18-7-9-19(10-8-18)16(21)13-3-1-2-4-14(13)20(22)23/h1-6H,7-11H2
InChIKeyVYKRXXOFRASWLQ-UHFFFAOYSA-N
MW365.84 g/mol
LogP3.27
Rot. Bonds4

About [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone

[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone (PubChem CID 27841515) has the molecular formula C16H16ClN3O3S and a molecular weight of 365.84 g/mol. Its IUPAC name is [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
PubChem CID27841515
Molecular FormulaC16H16ClN3O3S
Molecular Weight365.84 g/mol
Exact Mass365.06
IUPAC Name[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C16H16ClN3O3S/c17-15-6-5-12(24-15)11-18-7-9-19(10-8-18)16(21)13-3-1-2-4-14(13)20(22)23/h1-6H,7-11H2
InChIKeyVYKRXXOFRASWLQ-UHFFFAOYSA-N
XLogP3.27
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.27
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'}

Analyze [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 60641592
[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]-(4-fluorophenyl)methanone
CID 37200999
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 38470224
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 33324353
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 37209594
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(3-iodophenyl)methanone
CID 27841614
1-(2-nitrobenzoyl)piperidin-4-one
CID 24694101
[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 739922
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 55634930
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2H-chromen-3-yl)methanone
CID 55395560
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 62491432

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone (CID 27841515) is [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is VYKRXXOFRASWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S/c17-15-6-5-12(24-15)11-18-7-9-19(10-8-18)16(21)13-3-1-2-4-14(13)20(22)23/h1-6H,7-11H2.
What are the key properties of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone?
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 365.84 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 27841515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).