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

C21H27N5O2S — CID 7294487

IUPAC1-[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
SMILESCCc1ccc([C@H](c2sc3nc(CC)nn3c2O)N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C21H27N5O2S/c1-4-15-6-8-16(9-7-15)18(25-12-10-24(11-13-25)14(3)27)19-20(28)26-21(29-19)22-17(5-2)23-26/h6-9,18,28H,4-5,10-13H2,1-3H3/t18-/m1/s1
InChIKeyJOVPSSCNMDVUEO-GOSISDBHSA-N
MW413.55 g/mol
LogP2.87
Rot. Bonds5

About 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

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 (PubChem CID 7294487) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID7294487
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name1-[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
SMILESCCc1ccc([C@H](c2sc3nc(CC)nn3c2O)N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C21H27N5O2S/c1-4-15-6-8-16(9-7-15)18(25-12-10-24(11-13-25)14(3)27)19-20(28)26-21(29-19)22-17(5-2)23-26/h6-9,18,28H,4-5,10-13H2,1-3H3/t18-/m1/s1
InChIKeyJOVPSSCNMDVUEO-GOSISDBHSA-N
XLogP2.87
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

1-[4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 7294489
1-[4-[(S)-(4-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 7294463
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
1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 7294471
2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677778
methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperidine-4-carboxylate
CID 18576064
methyl 1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperidine-4-carboxylate
CID 30676271
2-ethyl-5-[(R)-(4-ethylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677841
2-ethyl-5-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294230
[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 42545537
2-ethyl-5-[(S)-(4-ethylphenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 27280274
2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110382052

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc([C@H](c2sc3nc(CC)nn3c2O)N2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is JOVPSSCNMDVUEO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-4-15-6-8-16(9-7-15)18(25-12-10-24(11-13-25)14(3)27)19-20(28)26-21(29-19)22-17(5-2)23-26/h6-9,18,28H,4-5,10-13H2,1-3H3/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 413.55 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7294487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).