2-(4-benzylpiperidin-1-yl)-5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazole

C22H25N3O2S — CID 118728537

IUPAC2-(4-benzylpiperidin-1-yl)-5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazole
SMILESCOc1ccc(OC)c(-c2nnc(N3CCC(Cc4ccccc4)CC3)s2)c1
InChIInChI=1S/C22H25N3O2S/c1-26-18-8-9-20(27-2)19(15-18)21-23-24-22(28-21)25-12-10-17(11-13-25)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3
InChIKeySYLGGVHTUASTER-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.68
Rot. Bonds6

About 2-(4-benzylpiperidin-1-yl)-5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazole

2-(4-benzylpiperidin-1-yl)-5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazole (PubChem CID 118728537) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazole
PubChem CID118728537
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-(4-benzylpiperidin-1-yl)-5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazole
SMILESCOc1ccc(OC)c(-c2nnc(N3CCC(Cc4ccccc4)CC3)s2)c1
InChIInChI=1S/C22H25N3O2S/c1-26-18-8-9-20(27-2)19(15-18)21-23-24-22(28-21)25-12-10-17(11-13-25)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3
InChIKeySYLGGVHTUASTER-UHFFFAOYSA-N
XLogP4.68
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazole (CID 118728537) is 2-(4-benzylpiperidin-1-yl)-5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazole is COc1ccc(OC)c(-c2nnc(N3CCC(Cc4ccccc4)CC3)s2)c1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazole?
The InChIKey is SYLGGVHTUASTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-26-18-8-9-20(27-2)19(15-18)21-23-24-22(28-21)25-12-10-17(11-13-25)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazole?
2-(4-benzylpiperidin-1-yl)-5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazole has a molecular weight of 395.53 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 118728537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).