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

C21H28N4O4S — CID 30881061

IUPAC2-methyl-5-[(S)-[(3R)-3-methylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1cc([C@@H](c2sc3nc(C)nn3c2O)N2CCC[C@@H](C)C2)cc(OC)c1OC
InChIInChI=1S/C21H28N4O4S/c1-12-7-6-8-24(11-12)17(19-20(26)25-21(30-19)22-13(2)23-25)14-9-15(27-3)18(29-5)16(10-14)28-4/h9-10,12,17,26H,6-8,11H2,1-5H3/t12-,17+/m1/s1
InChIKeyLLIIRNMRYDHBER-PXAZEXFGSA-N
MW432.55 g/mol
LogP3.65
Rot. Bonds6

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

2-methyl-5-[(S)-[(3R)-3-methylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30881061) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-methyl-5-[(S)-[(3R)-3-methylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name2-methyl-5-[(S)-[(3R)-3-methylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID30881061
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name2-methyl-5-[(S)-[(3R)-3-methylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1cc([C@@H](c2sc3nc(C)nn3c2O)N2CCC[C@@H](C)C2)cc(OC)c1OC
InChIInChI=1S/C21H28N4O4S/c1-12-7-6-8-24(11-12)17(19-20(26)25-21(30-19)22-13(2)23-25)14-9-15(27-3)18(29-5)16(10-14)28-4/h9-10,12,17,26H,6-8,11H2,1-5H3/t12-,17+/m1/s1
InChIKeyLLIIRNMRYDHBER-PXAZEXFGSA-N
XLogP3.65
TPSA81.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98373051
2-methyl-5-[(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3636452
2-methyl-5-[(R)-morpholin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105322
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-[(R)-(4-fluorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105098
5-[(S)-(3-chlorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880889
5-[(S)-(3-bromophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30482651
5-[(R)-(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199000
5-[(R)-(3,4-dimethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98369900
5-[(3,5-dimethylpiperidin-1-yl)-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3629864
5-[(R)-(4-ethoxy-3-methoxyphenyl)-piperidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7198986
5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105292

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(S)-[(3R)-3-methylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 2-methyl-5-[(S)-[(3R)-3-methylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30881061) is 2-methyl-5-[(S)-[(3R)-3-methylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 2-methyl-5-[(S)-[(3R)-3-methylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 2-methyl-5-[(S)-[(3R)-3-methylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is COc1cc([C@@H](c2sc3nc(C)nn3c2O)N2CCC[C@@H](C)C2)cc(OC)c1OC.
What is the InChIKey of 2-methyl-5-[(S)-[(3R)-3-methylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is LLIIRNMRYDHBER-PXAZEXFGSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-12-7-6-8-24(11-12)17(19-20(26)25-21(30-19)22-13(2)23-25)14-9-15(27-3)18(29-5)16(10-14)28-4/h9-10,12,17,26H,6-8,11H2,1-5H3/t12-,17+/m1/s1.
What are the key properties of 2-methyl-5-[(S)-[(3R)-3-methylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
2-methyl-5-[(S)-[(3R)-3-methylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 432.55 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(S)-[(3R)-3-methylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30881061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).