3-methyl-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole

C20H28N4O2S2 — CID 59178903

IUPAC3-methyl-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole
SMILESCc1nsc(N2CCC(C3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)n1
InChIInChI=1S/C20H28N4O2S2/c1-15-21-20(27-22-15)24-13-9-17(10-14-24)16-7-11-23(12-8-16)18-3-5-19(6-4-18)28(2,25)26/h3-6,16-17H,7-14H2,1-2H3
InChIKeyWRYMSQZFSKMCBH-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.38
Rot. Bonds4

About 3-methyl-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole

3-methyl-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole (PubChem CID 59178903) has the molecular formula C20H28N4O2S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 3-methyl-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methyl-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole
PubChem CID59178903
Molecular FormulaC20H28N4O2S2
Molecular Weight420.60 g/mol
Exact Mass420.17
IUPAC Name3-methyl-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole
SMILESCc1nsc(N2CCC(C3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)n1
InChIInChI=1S/C20H28N4O2S2/c1-15-21-20(27-22-15)24-13-9-17(10-14-24)16-7-11-23(12-8-16)18-3-5-19(6-4-18)28(2,25)26/h3-6,16-17H,7-14H2,1-2H3
InChIKeyWRYMSQZFSKMCBH-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-methyl-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole (CID 59178903) is 3-methyl-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-methyl-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-methyl-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole is Cc1nsc(N2CCC(C3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)n1.
What is the InChIKey of 3-methyl-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole?
The InChIKey is WRYMSQZFSKMCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S2/c1-15-21-20(27-22-15)24-13-9-17(10-14-24)16-7-11-23(12-8-16)18-3-5-19(6-4-18)28(2,25)26/h3-6,16-17H,7-14H2,1-2H3.
What are the key properties of 3-methyl-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole?
3-methyl-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole has a molecular weight of 420.60 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 59178903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).