2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone

C16H19ClN4O3S — CID 3160432

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)CC1
InChIInChI=1S/C16H19ClN4O3S/c1-20-6-8-21(9-7-20)15(22)11-25-16-19-18-14(24-16)10-23-13-4-2-12(17)3-5-13/h2-5H,6-11H2,1H3
InChIKeyQZEXOWZIZLJXJP-UHFFFAOYSA-N
MW382.87 g/mol
LogP2.17
Rot. Bonds6

About 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone

2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 3160432) has the molecular formula C16H19ClN4O3S and a molecular weight of 382.87 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID3160432
Molecular FormulaC16H19ClN4O3S
Molecular Weight382.87 g/mol
Exact Mass382.09
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)CC1
InChIInChI=1S/C16H19ClN4O3S/c1-20-6-8-21(9-7-20)15(22)11-25-16-19-18-14(24-16)10-23-13-4-2-12(17)3-5-13/h2-5H,6-11H2,1H3
InChIKeyQZEXOWZIZLJXJP-UHFFFAOYSA-N
XLogP2.17
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone (CID 3160432) is 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)CC1.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is QZEXOWZIZLJXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S/c1-20-6-8-21(9-7-20)15(22)11-25-16-19-18-14(24-16)10-23-13-4-2-12(17)3-5-13/h2-5H,6-11H2,1H3.
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 382.87 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3160432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).