3-(2-methylsulfonylphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,2,4-thiadiazole

C19H26N4O2S2 — CID 58430591

IUPAC3-(2-methylsulfonylphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,2,4-thiadiazole
SMILESCS(=O)(=O)c1ccccc1-c1nsc(N2CCC(N3CCCCC3)CC2)n1
InChIInChI=1S/C19H26N4O2S2/c1-27(24,25)17-8-4-3-7-16(17)18-20-19(26-21-18)23-13-9-15(10-14-23)22-11-5-2-6-12-22/h3-4,7-8,15H,2,5-6,9-14H2,1H3
InChIKeyWCXSBIAJRCVEPQ-UHFFFAOYSA-N
MW406.58 g/mol
LogP3.06
Rot. Bonds4

About 3-(2-methylsulfonylphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,2,4-thiadiazole

3-(2-methylsulfonylphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,2,4-thiadiazole (PubChem CID 58430591) has the molecular formula C19H26N4O2S2 and a molecular weight of 406.58 g/mol. Its IUPAC name is 3-(2-methylsulfonylphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(2-methylsulfonylphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,2,4-thiadiazole
PubChem CID58430591
Molecular FormulaC19H26N4O2S2
Molecular Weight406.58 g/mol
Exact Mass406.15
IUPAC Name3-(2-methylsulfonylphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,2,4-thiadiazole
SMILESCS(=O)(=O)c1ccccc1-c1nsc(N2CCC(N3CCCCC3)CC2)n1
InChIInChI=1S/C19H26N4O2S2/c1-27(24,25)17-8-4-3-7-16(17)18-20-19(26-21-18)23-13-9-15(10-14-23)22-11-5-2-6-12-22/h3-4,7-8,15H,2,5-6,9-14H2,1H3
InChIKeyWCXSBIAJRCVEPQ-UHFFFAOYSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-(2-methylsulfonylphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,2,4-thiadiazole (CID 58430591) is 3-(2-methylsulfonylphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-(2-methylsulfonylphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-(2-methylsulfonylphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,2,4-thiadiazole is CS(=O)(=O)c1ccccc1-c1nsc(N2CCC(N3CCCCC3)CC2)n1.
What is the InChIKey of 3-(2-methylsulfonylphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,2,4-thiadiazole?
The InChIKey is WCXSBIAJRCVEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S2/c1-27(24,25)17-8-4-3-7-16(17)18-20-19(26-21-18)23-13-9-15(10-14-23)22-11-5-2-6-12-22/h3-4,7-8,15H,2,5-6,9-14H2,1H3.
What are the key properties of 3-(2-methylsulfonylphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,2,4-thiadiazole?
3-(2-methylsulfonylphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,2,4-thiadiazole has a molecular weight of 406.58 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 58430591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).