2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole

C19H21N3O3S2 — CID 30864280

IUPAC2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC(c3nnc(-c4ccco4)s3)CC2)c1
InChIInChI=1S/C19H21N3O3S2/c1-13-5-6-14(2)17(12-13)27(23,24)22-9-7-15(8-10-22)18-20-21-19(26-18)16-4-3-11-25-16/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyYCRFKKWZWXTOFQ-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.98
Rot. Bonds4

About 2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole

2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole (PubChem CID 30864280) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole
PubChem CID30864280
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC(c3nnc(-c4ccco4)s3)CC2)c1
InChIInChI=1S/C19H21N3O3S2/c1-13-5-6-14(2)17(12-13)27(23,24)22-9-7-15(8-10-22)18-20-21-19(26-18)16-4-3-11-25-16/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyYCRFKKWZWXTOFQ-UHFFFAOYSA-N
XLogP3.98
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole (CID 30864280) is 2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole is Cc1ccc(C)c(S(=O)(=O)N2CCC(c3nnc(-c4ccco4)s3)CC2)c1.
What is the InChIKey of 2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole?
The InChIKey is YCRFKKWZWXTOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-13-5-6-14(2)17(12-13)27(23,24)22-9-7-15(8-10-22)18-20-21-19(26-18)16-4-3-11-25-16/h3-6,11-12,15H,7-10H2,1-2H3.
What are the key properties of 2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole?
2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole has a molecular weight of 403.53 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 30864280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).