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

C20H28N4O2S — CID 58430464

IUPAC2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
SMILESCOc1ccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)cc1OC
InChIInChI=1S/C20H28N4O2S/c1-25-17-7-6-15(14-18(17)26-2)19-21-22-20(27-19)24-12-8-16(9-13-24)23-10-4-3-5-11-23/h6-7,14,16H,3-5,8-13H2,1-2H3
InChIKeyBWHALGDLHHGPEA-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.68
Rot. Bonds5

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

2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole (PubChem CID 58430464) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
PubChem CID58430464
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
SMILESCOc1ccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)cc1OC
InChIInChI=1S/C20H28N4O2S/c1-25-17-7-6-15(14-18(17)26-2)19-21-22-20(27-19)24-12-8-16(9-13-24)23-10-4-3-5-11-23/h6-7,14,16H,3-5,8-13H2,1-2H3
InChIKeyBWHALGDLHHGPEA-UHFFFAOYSA-N
XLogP3.68
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
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-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole (CID 58430464) is 2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole is COc1ccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
The InChIKey is BWHALGDLHHGPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-25-17-7-6-15(14-18(17)26-2)19-21-22-20(27-19)24-12-8-16(9-13-24)23-10-4-3-5-11-23/h6-7,14,16H,3-5,8-13H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole has a molecular weight of 388.54 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-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 58430464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).