(3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone

C15H16N4O3S — CID 119580818

IUPAC(3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
SMILESCC1CN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)CCN1
InChIInChI=1S/C15H16N4O3S/c1-10-8-18(6-5-16-10)15(20)13-9-23-14(17-13)11-3-2-4-12(7-11)19(21)22/h2-4,7,9-10,16H,5-6,8H2,1H3
InChIKeyCBWGTASPFHVOIV-UHFFFAOYSA-N
MW332.39 g/mol
LogP2.15
Rot. Bonds3

About (3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone

(3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 119580818) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is (3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
PubChem CID119580818
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name(3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
SMILESCC1CN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)CCN1
InChIInChI=1S/C15H16N4O3S/c1-10-8-18(6-5-16-10)15(20)13-9-23-14(17-13)11-3-2-4-12(7-11)19(21)22/h2-4,7,9-10,16H,5-6,8H2,1H3
InChIKeyCBWGTASPFHVOIV-UHFFFAOYSA-N
XLogP2.15
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
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'}

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Related Compounds

(3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119579002
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119639393
(3-methylpiperazin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 119580533
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 110022928
[(3S)-3-methylpiperazin-1-yl]-[2-(5-phenylthiophen-2-yl)-1,3-thiazol-4-yl]methanone
CID 168858578
(4-cyclohexyloxypiperidin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 86873725
N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120602389
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119577837
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone
CID 115737304
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride
CID 119578582
1-[(3S)-3-methylpiperazin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592277
[2-(3-nitrophenyl)-1,3-thiazol-4-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94345269

Frequently Asked Questions

What is the IUPAC name of (3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of (3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone (CID 119580818) is (3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone is CC1CN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)CCN1.
What is the InChIKey of (3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is CBWGTASPFHVOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-10-8-18(6-5-16-10)15(20)13-9-23-14(17-13)11-3-2-4-12(7-11)19(21)22/h2-4,7,9-10,16H,5-6,8H2,1H3.
What are the key properties of (3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone?
(3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 332.39 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 119580818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).