5-[(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C20H19BrN4O3S — CID 16810300

IUPAC5-[(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESOc1c(C(c2cccc(Br)c2)N2CCC(O)CC2)sc2nc(-c3ccco3)nn12
InChIInChI=1S/C20H19BrN4O3S/c21-13-4-1-3-12(11-13)16(24-8-6-14(26)7-9-24)17-19(27)25-20(29-17)22-18(23-25)15-5-2-10-28-15/h1-5,10-11,14,16,26-27H,6-9H2
InChIKeyWWHFAXXWICPOCA-UHFFFAOYSA-N
MW475.37 g/mol
LogP4.07
Rot. Bonds4

About 5-[(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 16810300) has the molecular formula C20H19BrN4O3S and a molecular weight of 475.37 g/mol. Its IUPAC name is 5-[(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID16810300
Molecular FormulaC20H19BrN4O3S
Molecular Weight475.37 g/mol
Exact Mass474.04
IUPAC Name5-[(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESOc1c(C(c2cccc(Br)c2)N2CCC(O)CC2)sc2nc(-c3ccco3)nn12
InChIInChI=1S/C20H19BrN4O3S/c21-13-4-1-3-12(11-13)16(24-8-6-14(26)7-9-24)17-19(27)25-20(29-17)22-18(23-25)15-5-2-10-28-15/h1-5,10-11,14,16,26-27H,6-9H2
InChIKeyWWHFAXXWICPOCA-UHFFFAOYSA-N
XLogP4.07
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol with MolForge

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Related Compounds

methyl 1-[(3-bromophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate
CID 16810284
5-[(R)-(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30483989
5-[(R)-(3-chlorophenyl)-morpholin-4-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7286550
2-(furan-2-yl)-5-[(R)-(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30631490
2-(furan-2-yl)-5-[(R)-(3-methoxyphenyl)-morpholin-4-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7286674
2-(furan-2-yl)-5-[(S)-(3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675147
ethyl 1-[(S)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(3-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 92784189
2-(furan-2-yl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16812795
1-[4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazin-1-yl]ethanone
CID 16810233
5-[(R)-(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7286552
1-[furan-2-yl-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxamide
CID 16810375
methyl 1-[(R)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 51640246

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 16810300) is 5-[(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Oc1c(C(c2cccc(Br)c2)N2CCC(O)CC2)sc2nc(-c3ccco3)nn12.
What is the InChIKey of 5-[(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is WWHFAXXWICPOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O3S/c21-13-4-1-3-12(11-13)16(24-8-6-14(26)7-9-24)17-19(27)25-20(29-17)22-18(23-25)15-5-2-10-28-15/h1-5,10-11,14,16,26-27H,6-9H2.
What are the key properties of 5-[(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 475.37 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 16810300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).