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

C19H21N3O5S2 — CID 30864277

IUPAC2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(c3nnc(-c4ccco4)s3)CC2)c1
InChIInChI=1S/C19H21N3O5S2/c1-25-14-5-6-15(26-2)17(12-14)29(23,24)22-9-7-13(8-10-22)18-20-21-19(28-18)16-4-3-11-27-16/h3-6,11-13H,7-10H2,1-2H3
InChIKeyKAOCHDJFLSPNGU-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.38
Rot. Bonds6

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

2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole (PubChem CID 30864277) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole
PubChem CID30864277
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC Name2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(c3nnc(-c4ccco4)s3)CC2)c1
InChIInChI=1S/C19H21N3O5S2/c1-25-14-5-6-15(26-2)17(12-14)29(23,24)22-9-7-13(8-10-22)18-20-21-19(28-18)16-4-3-11-27-16/h3-6,11-13H,7-10H2,1-2H3
InChIKeyKAOCHDJFLSPNGU-UHFFFAOYSA-N
XLogP3.38
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-ethyl-1,3,4-thiadiazole
CID 30864220
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 53130800
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 84563257
4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629604
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130631
5-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 46300189
1-(2,5-dimethoxyphenyl)sulfonyl-4-(triazol-1-yl)piperidine
CID 121151428
2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(furan-2-yl)ethanone
CID 6963914
4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633037
4-(2,5-dimethoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721462
1-(2,5-dimethoxyphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 120714214

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole (CID 30864277) is 2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole is COc1ccc(OC)c(S(=O)(=O)N2CCC(c3nnc(-c4ccco4)s3)CC2)c1.
What is the InChIKey of 2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole?
The InChIKey is KAOCHDJFLSPNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c1-25-14-5-6-15(26-2)17(12-14)29(23,24)22-9-7-13(8-10-22)18-20-21-19(28-18)16-4-3-11-27-16/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of 2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole?
2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole has a molecular weight of 435.53 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 30864277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).