1-(4-benzylsulfonylpiperazin-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C20H23N5O4S3 — CID 24669933

IUPAC1-(4-benzylsulfonylpiperazin-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1nc(C)c(-c2nnc(SCC(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)o2)s1
InChIInChI=1S/C20H23N5O4S3/c1-14-18(31-15(2)21-14)19-22-23-20(29-19)30-12-17(26)24-8-10-25(11-9-24)32(27,28)13-16-6-4-3-5-7-16/h3-7H,8-13H2,1-2H3
InChIKeyNJXZGMLWYNGWNL-UHFFFAOYSA-N
MW493.64 g/mol
LogP2.58
Rot. Bonds7

About 1-(4-benzylsulfonylpiperazin-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(4-benzylsulfonylpiperazin-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 24669933) has the molecular formula C20H23N5O4S3 and a molecular weight of 493.64 g/mol. Its IUPAC name is 1-(4-benzylsulfonylpiperazin-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylsulfonylpiperazin-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID24669933
Molecular FormulaC20H23N5O4S3
Molecular Weight493.64 g/mol
Exact Mass493.09
IUPAC Name1-(4-benzylsulfonylpiperazin-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1nc(C)c(-c2nnc(SCC(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)o2)s1
InChIInChI=1S/C20H23N5O4S3/c1-14-18(31-15(2)21-14)19-22-23-20(29-19)30-12-17(26)24-8-10-25(11-9-24)32(27,28)13-16-6-4-3-5-7-16/h3-7H,8-13H2,1-2H3
InChIKeyNJXZGMLWYNGWNL-UHFFFAOYSA-N
XLogP2.58
TPSA109.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(azocan-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 43047079
N-benzyl-N-(1-cyclopropylethyl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24652967
N-benzhydryl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 46543156
4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
CID 24652095
1-(4-benzylsulfonylpiperazin-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone
CID 136523299
N-[1-(2-chlorophenyl)ethyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24652924
2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 24669947
2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 24652971
N-[(4-bromophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 24652908
N-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 55547104
2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 24652937
N-(cyclohexylmethyl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 128925322

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 24669933) is 1-(4-benzylsulfonylpiperazin-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylsulfonylpiperazin-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylsulfonylpiperazin-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1nc(C)c(-c2nnc(SCC(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)o2)s1.
What is the InChIKey of 1-(4-benzylsulfonylpiperazin-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is NJXZGMLWYNGWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S3/c1-14-18(31-15(2)21-14)19-22-23-20(29-19)30-12-17(26)24-8-10-25(11-9-24)32(27,28)13-16-6-4-3-5-7-16/h3-7H,8-13H2,1-2H3.
What are the key properties of 1-(4-benzylsulfonylpiperazin-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(4-benzylsulfonylpiperazin-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 493.64 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfonylpiperazin-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 24669933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).