2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone

C16H19N3O2S2 — CID 3296606

IUPAC2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCOc1ccc(-c2nsc(SCC(=O)N3CCCCC3)n2)cc1
InChIInChI=1S/C16H19N3O2S2/c1-21-13-7-5-12(6-8-13)15-17-16(23-18-15)22-11-14(20)19-9-3-2-4-10-19/h5-8H,2-4,9-11H2,1H3
InChIKeyCMEXAHULIARVEC-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.32
Rot. Bonds5

About 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone

2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 3296606) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID3296606
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Name2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCOc1ccc(-c2nsc(SCC(=O)N3CCCCC3)n2)cc1
InChIInChI=1S/C16H19N3O2S2/c1-21-13-7-5-12(6-8-13)15-17-16(23-18-15)22-11-14(20)19-9-3-2-4-10-19/h5-8H,2-4,9-11H2,1H3
InChIKeyCMEXAHULIARVEC-UHFFFAOYSA-N
XLogP3.32
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 3296606) is 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone is COc1ccc(-c2nsc(SCC(=O)N3CCCCC3)n2)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is CMEXAHULIARVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c1-21-13-7-5-12(6-8-13)15-17-16(23-18-15)22-11-14(20)19-9-3-2-4-10-19/h5-8H,2-4,9-11H2,1H3.
What are the key properties of 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 349.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 3296606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).