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

C19H25ClN4O2S2 — CID 25014207

IUPAC3-chloro-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4nc(Cl)ns4)CC3)CC2)cc1
InChIInChI=1S/C19H25ClN4O2S2/c1-28(25,26)17-4-2-16(3-5-17)23-10-6-14(7-11-23)15-8-12-24(13-9-15)19-21-18(20)22-27-19/h2-5,14-15H,6-13H2,1H3
InChIKeyDFJOEFRGYRWSRG-UHFFFAOYSA-N
MW441.02 g/mol
LogP3.73
Rot. Bonds4

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

3-chloro-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole (PubChem CID 25014207) has the molecular formula C19H25ClN4O2S2 and a molecular weight of 441.02 g/mol. Its IUPAC name is 3-chloro-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-chloro-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole
PubChem CID25014207
Molecular FormulaC19H25ClN4O2S2
Molecular Weight441.02 g/mol
Exact Mass440.11
IUPAC Name3-chloro-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4nc(Cl)ns4)CC3)CC2)cc1
InChIInChI=1S/C19H25ClN4O2S2/c1-28(25,26)17-4-2-16(3-5-17)23-10-6-14(7-11-23)15-8-12-24(13-9-15)19-21-18(20)22-27-19/h2-5,14-15H,6-13H2,1H3
InChIKeyDFJOEFRGYRWSRG-UHFFFAOYSA-N
XLogP3.73
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-chloro-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole (CID 25014207) is 3-chloro-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-chloro-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-chloro-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole is CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4nc(Cl)ns4)CC3)CC2)cc1.
What is the InChIKey of 3-chloro-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole?
The InChIKey is DFJOEFRGYRWSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2S2/c1-28(25,26)17-4-2-16(3-5-17)23-10-6-14(7-11-23)15-8-12-24(13-9-15)19-21-18(20)22-27-19/h2-5,14-15H,6-13H2,1H3.
What are the key properties of 3-chloro-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole?
3-chloro-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole has a molecular weight of 441.02 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 25014207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).