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

C19H22N4O2S — CID 110381990

IUPAC1-[(4-ethylphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-4-one
SMILESCCc1ccc(C(c2sc3nc(C)nn3c2O)N2CCC(=O)CC2)cc1
InChIInChI=1S/C19H22N4O2S/c1-3-13-4-6-14(7-5-13)16(22-10-8-15(24)9-11-22)17-18(25)23-19(26-17)20-12(2)21-23/h4-7,16,25H,3,8-11H2,1-2H3
InChIKeyHVYNXELVOUCNFR-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.12
Rot. Bonds4

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

1-[(4-ethylphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-4-one (PubChem CID 110381990) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-4-one.

Molecular Properties

Compound Name1-[(4-ethylphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-4-one
PubChem CID110381990
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name1-[(4-ethylphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-4-one
SMILESCCc1ccc(C(c2sc3nc(C)nn3c2O)N2CCC(=O)CC2)cc1
InChIInChI=1S/C19H22N4O2S/c1-3-13-4-6-14(7-5-13)16(22-10-8-15(24)9-11-22)17-18(25)23-19(26-17)20-12(2)21-23/h4-7,16,25H,3,8-11H2,1-2H3
InChIKeyHVYNXELVOUCNFR-UHFFFAOYSA-N
XLogP3.12
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[(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-[(4-ethylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4612090
5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675291
1-[4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperazin-1-yl]ethanone
CID 7294487
2-ethyl-5-[(S)-(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294224
ethyl 4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 30880522
5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 91632958
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-benzylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675299
5-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 5082835

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-4-one?
The IUPAC name of 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) is 1-[(4-ethylphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-4-one.
What is the SMILES notation for 1-[(4-ethylphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-4-one?
The canonical SMILES for 1-[(4-ethylphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-4-one is CCc1ccc(C(c2sc3nc(C)nn3c2O)N2CCC(=O)CC2)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-4-one?
The InChIKey is HVYNXELVOUCNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-3-13-4-6-14(7-5-13)16(22-10-8-15(24)9-11-22)17-18(25)23-19(26-17)20-12(2)21-23/h4-7,16,25H,3,8-11H2,1-2H3.
What are the key properties of 1-[(4-ethylphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-4-one?
1-[(4-ethylphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-4-one has a molecular weight of 370.48 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-4-one is sourced from PubChem (CID 110381990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).