5-[(2-chlorophenyl)-(3,5-dimethylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C20H25ClN4OS — CID 16810553

IUPAC5-[(2-chlorophenyl)-(3,5-dimethylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc(C(c3ccccc3Cl)N3CC(C)CC(C)C3)c(O)n2n1
InChIInChI=1S/C20H25ClN4OS/c1-4-16-22-20-25(23-16)19(26)18(27-20)17(14-7-5-6-8-15(14)21)24-10-12(2)9-13(3)11-24/h5-8,12-13,17,26H,4,9-11H2,1-3H3
InChIKeyKMKCQFCXEQKKPF-UHFFFAOYSA-N
MW404.97 g/mol
LogP4.78
Rot. Bonds4

About 5-[(2-chlorophenyl)-(3,5-dimethylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(2-chlorophenyl)-(3,5-dimethylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 16810553) has the molecular formula C20H25ClN4OS and a molecular weight of 404.97 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)-(3,5-dimethylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(2-chlorophenyl)-(3,5-dimethylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID16810553
Molecular FormulaC20H25ClN4OS
Molecular Weight404.97 g/mol
Exact Mass404.14
IUPAC Name5-[(2-chlorophenyl)-(3,5-dimethylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc(C(c3ccccc3Cl)N3CC(C)CC(C)C3)c(O)n2n1
InChIInChI=1S/C20H25ClN4OS/c1-4-16-22-20-25(23-16)19(26)18(27-20)17(14-7-5-6-8-15(14)21)24-10-12(2)9-13(3)11-24/h5-8,12-13,17,26H,4,9-11H2,1-3H3
InChIKeyKMKCQFCXEQKKPF-UHFFFAOYSA-N
XLogP4.78
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.97
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)-(3,5-dimethylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(2-chlorophenyl)-(3,5-dimethylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 16810553) is 5-[(2-chlorophenyl)-(3,5-dimethylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(2-chlorophenyl)-(3,5-dimethylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(2-chlorophenyl)-(3,5-dimethylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc(C(c3ccccc3Cl)N3CC(C)CC(C)C3)c(O)n2n1.
What is the InChIKey of 5-[(2-chlorophenyl)-(3,5-dimethylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is KMKCQFCXEQKKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4OS/c1-4-16-22-20-25(23-16)19(26)18(27-20)17(14-7-5-6-8-15(14)21)24-10-12(2)9-13(3)11-24/h5-8,12-13,17,26H,4,9-11H2,1-3H3.
What are the key properties of 5-[(2-chlorophenyl)-(3,5-dimethylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(2-chlorophenyl)-(3,5-dimethylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 404.97 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)-(3,5-dimethylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 16810553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).