3-methyl-5-[(1S,5R)-8-[[5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole

C20H22F3N5OS — CID 158193474

IUPAC3-methyl-5-[(1S,5R)-8-[[5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3cccc(OCC(F)(F)F)n3n2)sn1
InChIInChI=1S/C20H22F3N5OS/c1-12-7-19(30-26-12)27-9-13-5-6-14(10-27)15(13)8-16-24-17-3-2-4-18(28(17)25-16)29-11-20(21,22)23/h2-4,7,13-15H,5-6,8-11H2,1H3/t13-,14+,15?
InChIKeyGAAZDGOKFVYCMA-YIONKMFJSA-N
MW437.49 g/mol
LogP4.14
Rot. Bonds5

About 3-methyl-5-[(1S,5R)-8-[[5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole

3-methyl-5-[(1S,5R)-8-[[5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole (PubChem CID 158193474) has the molecular formula C20H22F3N5OS and a molecular weight of 437.49 g/mol. Its IUPAC name is 3-methyl-5-[(1S,5R)-8-[[5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole.

Molecular Properties

Compound Name3-methyl-5-[(1S,5R)-8-[[5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole
PubChem CID158193474
Molecular FormulaC20H22F3N5OS
Molecular Weight437.49 g/mol
Exact Mass437.15
IUPAC Name3-methyl-5-[(1S,5R)-8-[[5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3cccc(OCC(F)(F)F)n3n2)sn1
InChIInChI=1S/C20H22F3N5OS/c1-12-7-19(30-26-12)27-9-13-5-6-14(10-27)15(13)8-16-24-17-3-2-4-18(28(17)25-16)29-11-20(21,22)23/h2-4,7,13-15H,5-6,8-11H2,1H3/t13-,14+,15?
InChIKeyGAAZDGOKFVYCMA-YIONKMFJSA-N
XLogP4.14
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-5-[(1R,5S)-8-[[8-[4-(2,2,2-trifluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole
CID 147113840
3-methyl-5-[(1R,5S)-8-[[5-(trifluoromethyl)-8-[[1-(trifluoromethyl)cyclopropyl]methoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole
CID 146961282
3-methyl-5-[(1R,5S)-8-[[8-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole
CID 161353120
8-methyl-5-(2,2,2-trifluoroethoxy)-2-[[(1R,5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 148944605
3-methyl-5-[(1R,5S)-8-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole
CID 147277792
5-[(1R,5S)-8-[[8-[5-fluoro-2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2-thiazole
CID 158176852
N-[(1R,5S)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrazin-2-amine
CID 129216730
N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(trifluoromethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 146383618
4-[(5-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]thiane 1,1-dioxide
CID 117131468
5-methoxy-2-(piperidin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 117132123
2-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole
CID 162036555
3-methyl-5-[(1R,5S)-8-[[8-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-thiadiazole
CID 160886211

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1S,5R)-8-[[5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole?
The IUPAC name of 3-methyl-5-[(1S,5R)-8-[[5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole (CID 158193474) is 3-methyl-5-[(1S,5R)-8-[[5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole.
What is the SMILES notation for 3-methyl-5-[(1S,5R)-8-[[5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole?
The canonical SMILES for 3-methyl-5-[(1S,5R)-8-[[5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole is Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3cccc(OCC(F)(F)F)n3n2)sn1.
What is the InChIKey of 3-methyl-5-[(1S,5R)-8-[[5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole?
The InChIKey is GAAZDGOKFVYCMA-YIONKMFJSA-N. The full InChI is InChI=1S/C20H22F3N5OS/c1-12-7-19(30-26-12)27-9-13-5-6-14(10-27)15(13)8-16-24-17-3-2-4-18(28(17)25-16)29-11-20(21,22)23/h2-4,7,13-15H,5-6,8-11H2,1H3/t13-,14+,15?.
What are the key properties of 3-methyl-5-[(1S,5R)-8-[[5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole?
3-methyl-5-[(1S,5R)-8-[[5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole has a molecular weight of 437.49 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1S,5R)-8-[[5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole is sourced from PubChem (CID 158193474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).