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

C16H18ClN3O2S — CID 47061033

IUPAC2-(2-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
SMILESCc1noc(C2CCN(C(=O)CSc3ccccc3Cl)CC2)n1
InChIInChI=1S/C16H18ClN3O2S/c1-11-18-16(22-19-11)12-6-8-20(9-7-12)15(21)10-23-14-5-3-2-4-13(14)17/h2-5,12H,6-10H2,1H3
InChIKeyRELNUUCSQDCNKO-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.53
Rot. Bonds4

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

2-(2-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 47061033) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
PubChem CID47061033
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name2-(2-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
SMILESCc1noc(C2CCN(C(=O)CSc3ccccc3Cl)CC2)n1
InChIInChI=1S/C16H18ClN3O2S/c1-11-18-16(22-19-11)12-6-8-20(9-7-12)15(21)10-23-14-5-3-2-4-13(14)17/h2-5,12H,6-10H2,1H3
InChIKeyRELNUUCSQDCNKO-UHFFFAOYSA-N
XLogP3.53
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone (CID 47061033) is 2-(2-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone is Cc1noc(C2CCN(C(=O)CSc3ccccc3Cl)CC2)n1.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is RELNUUCSQDCNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-11-18-16(22-19-11)12-6-8-20(9-7-12)15(21)10-23-14-5-3-2-4-13(14)17/h2-5,12H,6-10H2,1H3.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone?
2-(2-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 351.86 g/mol, XLogP of 3.53, 4 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-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 47061033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).