3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one

C13H15N3O4S — CID 63373726

IUPAC3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one
SMILESCSc1ccc(C(=O)N2CCNC(=O)C2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4S/c1-8-12(17)14-5-6-15(8)13(18)9-3-4-11(21-2)10(7-9)16(19)20/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)
InChIKeyCQXKWEDOFYAPMO-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.28
Rot. Bonds3

About 3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one

3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one (PubChem CID 63373726) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one.

Molecular Properties

Compound Name3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one
PubChem CID63373726
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one
SMILESCSc1ccc(C(=O)N2CCNC(=O)C2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4S/c1-8-12(17)14-5-6-15(8)13(18)9-3-4-11(21-2)10(7-9)16(19)20/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)
InChIKeyCQXKWEDOFYAPMO-UHFFFAOYSA-N
XLogP1.28
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.28
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'}

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Related Compounds

(2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119472409
4-(3,4-dichloro-5-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63608083
[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 99778999
4-(3,4-dimethylbenzoyl)-3-methylpiperazin-2-one
CID 63373754
4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63080255
3-methyl-4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-2-one
CID 63091999
4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one
CID 107123162
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119633409
4-(2-fluoropyridine-4-carbonyl)-3-methylpiperazin-2-one
CID 55219534
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119412091
4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid
CID 63607146
4-(2,3-dihydro-1H-indole-5-carbonyl)-3-methylpiperazin-2-one
CID 63606218

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one?
The IUPAC name of 3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one (CID 63373726) is 3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one.
What is the SMILES notation for 3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one?
The canonical SMILES for 3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one is CSc1ccc(C(=O)N2CCNC(=O)C2C)cc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one?
The InChIKey is CQXKWEDOFYAPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-8-12(17)14-5-6-15(8)13(18)9-3-4-11(21-2)10(7-9)16(19)20/h3-4,7-8H,5-6H2,1-2H3,(H,14,17).
What are the key properties of 3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one?
3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one has a molecular weight of 309.35 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one is sourced from PubChem (CID 63373726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).