[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone

C20H25N3O6S3 — CID 41075096

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C20H25N3O6S3/c1-14-19(15(2)29-21-14)32(27,28)23-10-8-22(9-11-23)20(24)17-5-3-4-6-18(17)30-16-7-12-31(25,26)13-16/h3-6,16H,7-13H2,1-2H3/t16-/m1/s1
InChIKeyJQMCFAWSZULWLZ-MRXNPFEDSA-N
MW499.64 g/mol
LogP1.72
Rot. Bonds5

About [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone (PubChem CID 41075096) has the molecular formula C20H25N3O6S3 and a molecular weight of 499.64 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone
PubChem CID41075096
Molecular FormulaC20H25N3O6S3
Molecular Weight499.64 g/mol
Exact Mass499.09
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C20H25N3O6S3/c1-14-19(15(2)29-21-14)32(27,28)23-10-8-22(9-11-23)20(24)17-5-3-4-6-18(17)30-16-7-12-31(25,26)13-16/h3-6,16H,7-13H2,1-2H3/t16-/m1/s1
InChIKeyJQMCFAWSZULWLZ-MRXNPFEDSA-N
XLogP1.72
TPSA117.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(4-benzylsulfonylpiperazin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone
CID 41079004
cyclopropyl-[4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]piperazin-1-yl]methanone
CID 26005518
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone
CID 124834697
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone
CID 46523810
(2,4-difluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9150819
[2-(2,3-dimethylanilino)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 41283537
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 108569871
(2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
CID 17481067
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046598
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 26995914
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
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CID 9150779

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone (CID 41075096) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone is Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone?
The InChIKey is JQMCFAWSZULWLZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25N3O6S3/c1-14-19(15(2)29-21-14)32(27,28)23-10-8-22(9-11-23)20(24)17-5-3-4-6-18(17)30-16-7-12-31(25,26)13-16/h3-6,16H,7-13H2,1-2H3/t16-/m1/s1.
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone has a molecular weight of 499.64 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone is sourced from PubChem (CID 41075096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).