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

C19H21N3O4S2 — CID 30864286

IUPAC2-(furan-2-yl)-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC(c2nnc(-c3ccco3)s2)CC1
InChIInChI=1S/C19H21N3O4S2/c1-13-5-6-15(25-2)17(12-13)28(23,24)22-9-7-14(8-10-22)18-20-21-19(27-18)16-4-3-11-26-16/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeySUPQFPSPNFHNKX-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.68
Rot. Bonds5

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

2-(furan-2-yl)-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole (PubChem CID 30864286) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(furan-2-yl)-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole
PubChem CID30864286
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Name2-(furan-2-yl)-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC(c2nnc(-c3ccco3)s2)CC1
InChIInChI=1S/C19H21N3O4S2/c1-13-5-6-15(25-2)17(12-13)28(23,24)22-9-7-14(8-10-22)18-20-21-19(27-18)16-4-3-11-26-16/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeySUPQFPSPNFHNKX-UHFFFAOYSA-N
XLogP3.68
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-(furan-2-yl)-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole (CID 30864286) is 2-(furan-2-yl)-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(furan-2-yl)-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(furan-2-yl)-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole is COc1ccc(C)cc1S(=O)(=O)N1CCC(c2nnc(-c3ccco3)s2)CC1.
What is the InChIKey of 2-(furan-2-yl)-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole?
The InChIKey is SUPQFPSPNFHNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-13-5-6-15(25-2)17(12-13)28(23,24)22-9-7-14(8-10-22)18-20-21-19(27-18)16-4-3-11-26-16/h3-6,11-12,14H,7-10H2,1-2H3.
What are the key properties of 2-(furan-2-yl)-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole?
2-(furan-2-yl)-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole has a molecular weight of 419.53 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 30864286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).