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

C16H19N3OS2 — CID 4141813

IUPAC2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCc1cccc(-c2nsc(SCC(=O)N3CCCCC3)n2)c1
InChIInChI=1S/C16H19N3OS2/c1-12-6-5-7-13(10-12)15-17-16(22-18-15)21-11-14(20)19-8-3-2-4-9-19/h5-7,10H,2-4,8-9,11H2,1H3
InChIKeyLWISUZPFRYXKBI-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.62
Rot. Bonds4

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

2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 4141813) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID4141813
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCc1cccc(-c2nsc(SCC(=O)N3CCCCC3)n2)c1
InChIInChI=1S/C16H19N3OS2/c1-12-6-5-7-13(10-12)15-17-16(22-18-15)21-11-14(20)19-8-3-2-4-9-19/h5-7,10H,2-4,8-9,11H2,1H3
InChIKeyLWISUZPFRYXKBI-UHFFFAOYSA-N
XLogP3.62
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 4141813) is 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone is Cc1cccc(-c2nsc(SCC(=O)N3CCCCC3)n2)c1.
What is the InChIKey of 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is LWISUZPFRYXKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-12-6-5-7-13(10-12)15-17-16(22-18-15)21-11-14(20)19-8-3-2-4-9-19/h5-7,10H,2-4,8-9,11H2,1H3.
What are the key properties of 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 333.48 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 4141813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).