1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperidin-4-one

C18H20N4O2S — CID 110381983

IUPAC1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperidin-4-one
SMILESCc1cccc(C(c2sc3nc(C)nn3c2O)N2CCC(=O)CC2)c1
InChIInChI=1S/C18H20N4O2S/c1-11-4-3-5-13(10-11)15(21-8-6-14(23)7-9-21)16-17(24)22-18(25-16)19-12(2)20-22/h3-5,10,15,24H,6-9H2,1-2H3
InChIKeyXUDNZLLFOJROCB-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.87
Rot. Bonds3

About 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperidin-4-one

1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperidin-4-one (PubChem CID 110381983) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperidin-4-one.

Molecular Properties

Compound Name1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperidin-4-one
PubChem CID110381983
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperidin-4-one
SMILESCc1cccc(C(c2sc3nc(C)nn3c2O)N2CCC(=O)CC2)c1
InChIInChI=1S/C18H20N4O2S/c1-11-4-3-5-13(10-11)15(21-8-6-14(23)7-9-21)16-17(24)22-18(25-16)19-12(2)20-22/h3-5,10,15,24H,6-9H2,1-2H3
InChIKeyXUDNZLLFOJROCB-UHFFFAOYSA-N
XLogP2.87
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-5-[(3-methylphenyl)-morpholin-4-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807712
1-[(3-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-4-one
CID 110381717
1-[(4-ethylphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-4-one
CID 110381990
5-[(R)-[4-(3-chlorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30483574
5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675291
1-[(2-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-4-one
CID 110382041
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-[(3,4-dichlorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807641
5-[(R)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105082
5-[(3-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807734
2-methyl-5-[(S)-(3-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 11906420
5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 91632958

Frequently Asked Questions

What is the IUPAC name of 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperidin-4-one?
The IUPAC name of 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperidin-4-one (CID 110381983) is 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperidin-4-one.
What is the SMILES notation for 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperidin-4-one?
The canonical SMILES for 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperidin-4-one is Cc1cccc(C(c2sc3nc(C)nn3c2O)N2CCC(=O)CC2)c1.
What is the InChIKey of 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperidin-4-one?
The InChIKey is XUDNZLLFOJROCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-11-4-3-5-13(10-11)15(21-8-6-14(23)7-9-21)16-17(24)22-18(25-16)19-12(2)20-22/h3-5,10,15,24H,6-9H2,1-2H3.
What are the key properties of 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperidin-4-one?
1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperidin-4-one has a molecular weight of 356.45 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperidin-4-one is sourced from PubChem (CID 110381983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).