2-(2-chlorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone

C18H22ClN3O2S — CID 55718984

IUPAC2-(2-chlorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1noc(C)c1CN1CCN(C(=O)CSc2ccccc2Cl)CC1
InChIInChI=1S/C18H22ClN3O2S/c1-13-15(14(2)24-20-13)11-21-7-9-22(10-8-21)18(23)12-25-17-6-4-3-5-16(17)19/h3-6H,7-12H2,1-2H3
InChIKeyXUXKSSSZBYSDQI-UHFFFAOYSA-N
MW379.91 g/mol
LogP3.38
Rot. Bonds5

About 2-(2-chlorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone

2-(2-chlorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 55718984) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
PubChem CID55718984
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name2-(2-chlorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1noc(C)c1CN1CCN(C(=O)CSc2ccccc2Cl)CC1
InChIInChI=1S/C18H22ClN3O2S/c1-13-15(14(2)24-20-13)11-21-7-9-22(10-8-21)18(23)12-25-17-6-4-3-5-16(17)19/h3-6H,7-12H2,1-2H3
InChIKeyXUXKSSSZBYSDQI-UHFFFAOYSA-N
XLogP3.38
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-chlorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 86877503
2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2341550
(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride
CID 71782735
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 78792622
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110646606
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621937
2-(4-aminophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 119857160
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 154738961
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 31114163
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 35252936
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-phenoxypropan-1-one;hydrochloride
CID 71782689
(1R)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-1-phenylethanol
CID 95161589

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone (CID 55718984) is 2-(2-chlorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone is Cc1noc(C)c1CN1CCN(C(=O)CSc2ccccc2Cl)CC1.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is XUXKSSSZBYSDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-13-15(14(2)24-20-13)11-21-7-9-22(10-8-21)18(23)12-25-17-6-4-3-5-16(17)19/h3-6H,7-12H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone?
2-(2-chlorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 379.91 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55718984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).