2-methyl-5-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole

C13H17N3O2S3 — CID 71780450

IUPAC2-methyl-5-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nnc(C)s3)CC2)s1
InChIInChI=1S/C13H17N3O2S3/c1-9-3-4-12(19-9)21(17,18)16-7-5-11(6-8-16)13-15-14-10(2)20-13/h3-4,11H,5-8H2,1-2H3
InChIKeyDFAFLBBWYOYUQM-UHFFFAOYSA-N
MW343.50 g/mol
LogP2.78
Rot. Bonds3

About 2-methyl-5-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole

2-methyl-5-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole (PubChem CID 71780450) has the molecular formula C13H17N3O2S3 and a molecular weight of 343.50 g/mol. Its IUPAC name is 2-methyl-5-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole
PubChem CID71780450
Molecular FormulaC13H17N3O2S3
Molecular Weight343.50 g/mol
Exact Mass343.05
IUPAC Name2-methyl-5-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nnc(C)s3)CC2)s1
InChIInChI=1S/C13H17N3O2S3/c1-9-3-4-12(19-9)21(17,18)16-7-5-11(6-8-16)13-15-14-10(2)20-13/h3-4,11H,5-8H2,1-2H3
InChIKeyDFAFLBBWYOYUQM-UHFFFAOYSA-N
XLogP2.78
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole (CID 71780450) is 2-methyl-5-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole is Cc1ccc(S(=O)(=O)N2CCC(c3nnc(C)s3)CC2)s1.
What is the InChIKey of 2-methyl-5-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole?
The InChIKey is DFAFLBBWYOYUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S3/c1-9-3-4-12(19-9)21(17,18)16-7-5-11(6-8-16)13-15-14-10(2)20-13/h3-4,11H,5-8H2,1-2H3.
What are the key properties of 2-methyl-5-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole?
2-methyl-5-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole has a molecular weight of 343.50 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 71780450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).