4-methyl-5-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one

C16H18N4O6S2 — CID 16962575

IUPAC4-methyl-5-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
SMILESCc1ccc(C(=O)N2CCN(S(=O)(=O)c3sc(=O)[nH]c3C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O6S2/c1-10-3-4-12(9-13(10)20(23)24)14(21)18-5-7-19(8-6-18)28(25,26)15-11(2)17-16(22)27-15/h3-4,9H,5-8H2,1-2H3,(H,17,22)
InChIKeyJNSLWXAJTXIAQM-UHFFFAOYSA-N
MW426.48 g/mol
LogP1.11
Rot. Bonds4

About 4-methyl-5-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one

4-methyl-5-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one (PubChem CID 16962575) has the molecular formula C16H18N4O6S2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 4-methyl-5-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-methyl-5-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
PubChem CID16962575
Molecular FormulaC16H18N4O6S2
Molecular Weight426.48 g/mol
Exact Mass426.07
IUPAC Name4-methyl-5-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
SMILESCc1ccc(C(=O)N2CCN(S(=O)(=O)c3sc(=O)[nH]c3C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O6S2/c1-10-3-4-12(9-13(10)20(23)24)14(21)18-5-7-19(8-6-18)28(25,26)15-11(2)17-16(22)27-15/h3-4,9H,5-8H2,1-2H3,(H,17,22)
InChIKeyJNSLWXAJTXIAQM-UHFFFAOYSA-N
XLogP1.11
TPSA133.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-methyl-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 16962586
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 8925286
4-methyl-5-[4-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 16615899
4-methyl-5-[4-[4-(trifluoromethylsulfanyl)benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 16616036
5-[4-(5-acetylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one
CID 18288944
N-methyl-4-[4-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24621064
5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one
CID 16616013
[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 51937054
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
(4-chloro-3-nitrophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4820494
[4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 32528473
4-methyl-5-[4-(2-oxo-1H-quinoline-3-carbonyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 16616073

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one?
The IUPAC name of 4-methyl-5-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one (CID 16962575) is 4-methyl-5-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-methyl-5-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-methyl-5-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one is Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3sc(=O)[nH]c3C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-5-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one?
The InChIKey is JNSLWXAJTXIAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6S2/c1-10-3-4-12(9-13(10)20(23)24)14(21)18-5-7-19(8-6-18)28(25,26)15-11(2)17-16(22)27-15/h3-4,9H,5-8H2,1-2H3,(H,17,22).
What are the key properties of 4-methyl-5-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one?
4-methyl-5-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one has a molecular weight of 426.48 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one is sourced from PubChem (CID 16962575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).