5-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C21H29N5O3S — CID 30677157

IUPAC5-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@@H](c3ccc(OC)c(OC)c3)N3CCN(CC)CC3)c(O)n2n1
InChIInChI=1S/C21H29N5O3S/c1-5-17-22-21-26(23-17)20(27)19(30-21)18(25-11-9-24(6-2)10-12-25)14-7-8-15(28-3)16(13-14)29-4/h7-8,13,18,27H,5-6,9-12H2,1-4H3/t18-/m1/s1
InChIKeyZHDCONMHXUMGMZ-GOSISDBHSA-N
MW431.56 g/mol
LogP2.80
Rot. Bonds7

About 5-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30677157) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 5-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID30677157
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name5-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@@H](c3ccc(OC)c(OC)c3)N3CCN(CC)CC3)c(O)n2n1
InChIInChI=1S/C21H29N5O3S/c1-5-17-22-21-26(23-17)20(27)19(30-21)18(25-11-9-24(6-2)10-12-25)14-7-8-15(28-3)16(13-14)29-4/h7-8,13,18,27H,5-6,9-12H2,1-4H3/t18-/m1/s1
InChIKeyZHDCONMHXUMGMZ-GOSISDBHSA-N
XLogP2.80
TPSA75.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol with MolForge

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Related Compounds

methyl 1-[(S)-(3,4-dimethoxyphenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 30676351
5-[(S)-(3,4-dimethoxyphenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 27280444
5-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-(3,4-dimethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 42545595
2-ethyl-5-[(4-ethylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576186
2-ethyl-5-[(R)-[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294373
2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110382052
5-[(3,4-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16822855
2-ethyl-5-[(R)-(4-ethylpiperazin-1-yl)-(2-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294277
5-[(R)-(2-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294265
5-[(3,4-dichlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576170
2-ethyl-5-[(S)-(4-hydroxypiperidin-1-yl)-(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294569
5-[(S)-(3,4-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677861

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30677157) is 5-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@@H](c3ccc(OC)c(OC)c3)N3CCN(CC)CC3)c(O)n2n1.
What is the InChIKey of 5-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is ZHDCONMHXUMGMZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-5-17-22-21-26(23-17)20(27)19(30-21)18(25-11-9-24(6-2)10-12-25)14-7-8-15(28-3)16(13-14)29-4/h7-8,13,18,27H,5-6,9-12H2,1-4H3/t18-/m1/s1.
What are the key properties of 5-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 431.56 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30677157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).