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

C22H20ClN5O2S2 — CID 17428111

IUPAC1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H20ClN5O2S2/c23-16-6-2-1-5-15(16)21-25-26-22(30-21)31-14-20(29)28-11-9-27(10-12-28)13-19-24-17-7-3-4-8-18(17)32-19/h1-8H,9-14H2
InChIKeyITXLJJRJXSSPAA-UHFFFAOYSA-N
MW486.02 g/mol
LogP4.44
Rot. Bonds6

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

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 17428111) has the molecular formula C22H20ClN5O2S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID17428111
Molecular FormulaC22H20ClN5O2S2
Molecular Weight486.02 g/mol
Exact Mass485.07
IUPAC Name1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H20ClN5O2S2/c23-16-6-2-1-5-15(16)21-25-26-22(30-21)31-14-20(29)28-11-9-27(10-12-28)13-19-24-17-7-3-4-8-18(17)32-19/h1-8H,9-14H2
InChIKeyITXLJJRJXSSPAA-UHFFFAOYSA-N
XLogP4.44
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone
CID 90500709
2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 90500697
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4313875
2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 112764820
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 55400164
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 41272596
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 6456829
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9239348
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone
CID 43012688

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 17428111) is 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is ITXLJJRJXSSPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S2/c23-16-6-2-1-5-15(16)21-25-26-22(30-21)31-14-20(29)28-11-9-27(10-12-28)13-19-24-17-7-3-4-8-18(17)32-19/h1-8H,9-14H2.
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 486.02 g/mol, XLogP of 4.44, 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-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 17428111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).