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

C18H21BrN4OS — CID 4087136

IUPAC5-[(4-bromophenyl)-(4-methylpiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccc(Br)cc3)N3CCC(C)CC3)c(O)n2n1
InChIInChI=1S/C18H21BrN4OS/c1-11-7-9-22(10-8-11)15(13-3-5-14(19)6-4-13)16-17(24)23-18(25-16)20-12(2)21-23/h3-6,11,15,24H,7-10H2,1-2H3
InChIKeyRNXPGXLHEXHRNB-UHFFFAOYSA-N
MW421.36 g/mol
LogP4.39
Rot. Bonds3

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

5-[(4-bromophenyl)-(4-methylpiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 4087136) has the molecular formula C18H21BrN4OS and a molecular weight of 421.36 g/mol. Its IUPAC name is 5-[(4-bromophenyl)-(4-methylpiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(4-bromophenyl)-(4-methylpiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID4087136
Molecular FormulaC18H21BrN4OS
Molecular Weight421.36 g/mol
Exact Mass420.06
IUPAC Name5-[(4-bromophenyl)-(4-methylpiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccc(Br)cc3)N3CCC(C)CC3)c(O)n2n1
InChIInChI=1S/C18H21BrN4OS/c1-11-7-9-22(10-8-11)15(13-3-5-14(19)6-4-13)16-17(24)23-18(25-16)20-12(2)21-23/h3-6,11,15,24H,7-10H2,1-2H3
InChIKeyRNXPGXLHEXHRNB-UHFFFAOYSA-N
XLogP4.39
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-bromophenyl)-piperidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3686827
5-[(S)-(4-bromophenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880322
5-[(S)-(4-bromophenyl)-(4-methylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675818
5-[(R)-(4-benzylpiperidin-1-yl)-(4-bromophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880314
2-methyl-5-[(R)-(4-methylpiperidin-1-yl)-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105406
5-[(R)-(4-fluorophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105106
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)-(2-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199025
5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675291
2-ethyl-5-[(S)-(4-methylphenyl)-(4-methylpiperidin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293756
2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98373095
5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104806

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)-(4-methylpiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(4-bromophenyl)-(4-methylpiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 4087136) is 5-[(4-bromophenyl)-(4-methylpiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(4-bromophenyl)-(4-methylpiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(4-bromophenyl)-(4-methylpiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc(C(c3ccc(Br)cc3)N3CCC(C)CC3)c(O)n2n1.
What is the InChIKey of 5-[(4-bromophenyl)-(4-methylpiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is RNXPGXLHEXHRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4OS/c1-11-7-9-22(10-8-11)15(13-3-5-14(19)6-4-13)16-17(24)23-18(25-16)20-12(2)21-23/h3-6,11,15,24H,7-10H2,1-2H3.
What are the key properties of 5-[(4-bromophenyl)-(4-methylpiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(4-bromophenyl)-(4-methylpiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 421.36 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)-(4-methylpiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 4087136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).