1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C22H21ClN4O4S — CID 2365873

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H21ClN4O4S/c23-17-4-2-16(3-5-17)21-24-25-22(31-21)32-13-20(28)27-9-7-26(8-10-27)12-15-1-6-18-19(11-15)30-14-29-18/h1-6,11H,7-10,12-14H2
InChIKeyORSPGNCJIUIECG-UHFFFAOYSA-N
MW472.95 g/mol
LogP3.56
Rot. Bonds6

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2365873) has the molecular formula C22H21ClN4O4S and a molecular weight of 472.95 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID2365873
Molecular FormulaC22H21ClN4O4S
Molecular Weight472.95 g/mol
Exact Mass472.10
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H21ClN4O4S/c23-17-4-2-16(3-5-17)21-24-25-22(31-21)32-13-20(28)27-9-7-26(8-10-27)12-15-1-6-18-19(11-15)30-14-29-18/h1-6,11H,7-10,12-14H2
InChIKeyORSPGNCJIUIECG-UHFFFAOYSA-N
XLogP3.56
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride
CID 18776208
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 861518
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78769545
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23802426
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23943336
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 27917011
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 2570232
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 26660427
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone
CID 16597358
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone
CID 8786919
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1172916

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 2365873) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is ORSPGNCJIUIECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4S/c23-17-4-2-16(3-5-17)21-24-25-22(31-21)32-13-20(28)27-9-7-26(8-10-27)12-15-1-6-18-19(11-15)30-14-29-18/h1-6,11H,7-10,12-14H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 472.95 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2365873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).