(2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone

C13H17N3O3S — CID 119472409

IUPAC(2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone
SMILESCSc1ccc(C(=O)N2CCNCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3S/c1-9-8-14-5-6-15(9)13(17)10-3-4-12(20-2)11(7-10)16(18)19/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyXIYYFUAJOUOAQW-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.75
Rot. Bonds3

About (2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone

(2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone (PubChem CID 119472409) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is (2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone
PubChem CID119472409
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name(2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone
SMILESCSc1ccc(C(=O)N2CCNCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3S/c1-9-8-14-5-6-15(9)13(17)10-3-4-12(20-2)11(7-10)16(18)19/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyXIYYFUAJOUOAQW-UHFFFAOYSA-N
XLogP1.75
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.75
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'}

Analyze (2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-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

3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one
CID 63373726
(3-methoxy-4-nitrophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 103866782
(3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 103866731
[4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471146
(4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471629
[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 99778999
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119633409
(4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704738
[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 4564069
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119412091
(4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705562
(4-iodophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62671877

Frequently Asked Questions

What is the IUPAC name of (2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone?
The IUPAC name of (2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone (CID 119472409) is (2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone.
What is the SMILES notation for (2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone?
The canonical SMILES for (2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone is CSc1ccc(C(=O)N2CCNCC2C)cc1[N+](=O)[O-].
What is the InChIKey of (2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone?
The InChIKey is XIYYFUAJOUOAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9-8-14-5-6-15(9)13(17)10-3-4-12(20-2)11(7-10)16(18)19/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of (2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone?
(2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone has a molecular weight of 295.36 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone is sourced from PubChem (CID 119472409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).