3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one

C16H14N4O3S — CID 68530752

IUPAC3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1[N+](=O)[O-])N1CCN(c2nccs2)CC1
InChIInChI=1S/C16H14N4O3S/c21-15(6-5-13-3-1-2-4-14(13)20(22)23)18-8-10-19(11-9-18)16-17-7-12-24-16/h1-4,7,12H,8-11H2
InChIKeyIABMEARHWYJJIX-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.75
Rot. Bonds2

About 3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one

3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one (PubChem CID 68530752) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
PubChem CID68530752
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1[N+](=O)[O-])N1CCN(c2nccs2)CC1
InChIInChI=1S/C16H14N4O3S/c21-15(6-5-13-3-1-2-4-14(13)20(22)23)18-8-10-19(11-9-18)16-17-7-12-24-16/h1-4,7,12H,8-11H2
InChIKeyIABMEARHWYJJIX-UHFFFAOYSA-N
XLogP1.75
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one 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

3-(3,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
CID 68528116
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-[3-(2-trimethylsilylethynyl)phenyl]prop-2-yn-1-one
CID 11516738
3-(3-acetylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
CID 11493816
1-[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 11515675
3-(4-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
CID 142827397
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one
CID 142827420
benzyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate;nitrobenzene
CID 174575129
2-hydroxy-2-phenyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 111432215
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 34005334
(2,6-dihydroxyphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 103748970
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
CID 20763897
3-nitro-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]benzamide
CID 47079011

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one?
The IUPAC name of 3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one (CID 68530752) is 3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one is O=C(C#Cc1ccccc1[N+](=O)[O-])N1CCN(c2nccs2)CC1.
What is the InChIKey of 3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one?
The InChIKey is IABMEARHWYJJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c21-15(6-5-13-3-1-2-4-14(13)20(22)23)18-8-10-19(11-9-18)16-17-7-12-24-16/h1-4,7,12H,8-11H2.
What are the key properties of 3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one?
3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one has a molecular weight of 342.38 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 68530752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).