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

C19H25ClN4OS — CID 51003381

IUPAC2-(3-chloro-5-methoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
SMILESCOc1cc(Cl)cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIInChI=1S/C19H25ClN4OS/c1-25-17-12-14(11-15(20)13-17)18-21-22-19(26-18)24-9-5-16(6-10-24)23-7-3-2-4-8-23/h11-13,16H,2-10H2,1H3
InChIKeyAJIVZQVIMWGUQU-UHFFFAOYSA-N
MW392.96 g/mol
LogP4.32
Rot. Bonds4

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

2-(3-chloro-5-methoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole (PubChem CID 51003381) has the molecular formula C19H25ClN4OS and a molecular weight of 392.96 g/mol. Its IUPAC name is 2-(3-chloro-5-methoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-chloro-5-methoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
PubChem CID51003381
Molecular FormulaC19H25ClN4OS
Molecular Weight392.96 g/mol
Exact Mass392.14
IUPAC Name2-(3-chloro-5-methoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
SMILESCOc1cc(Cl)cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIInChI=1S/C19H25ClN4OS/c1-25-17-12-14(11-15(20)13-17)18-21-22-19(26-18)24-9-5-16(6-10-24)23-7-3-2-4-8-23/h11-13,16H,2-10H2,1H3
InChIKeyAJIVZQVIMWGUQU-UHFFFAOYSA-N
XLogP4.32
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.96
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-methoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3-chloro-5-methoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole (CID 51003381) is 2-(3-chloro-5-methoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-chloro-5-methoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-chloro-5-methoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole is COc1cc(Cl)cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1.
What is the InChIKey of 2-(3-chloro-5-methoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
The InChIKey is AJIVZQVIMWGUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4OS/c1-25-17-12-14(11-15(20)13-17)18-21-22-19(26-18)24-9-5-16(6-10-24)23-7-3-2-4-8-23/h11-13,16H,2-10H2,1H3.
What are the key properties of 2-(3-chloro-5-methoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
2-(3-chloro-5-methoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole has a molecular weight of 392.96 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-methoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 51003381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).