1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one

C21H19F3N6O2S — CID 147393832

IUPAC1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
SMILESCOC(C)c1c(CC(=O)Cc2cnc(-n3ccnn3)c(C(F)(F)F)c2)cnc2sc(C)nc12
InChIInChI=1S/C21H19F3N6O2S/c1-11(32-3)17-14(10-26-20-18(17)28-12(2)33-20)8-15(31)6-13-7-16(21(22,23)24)19(25-9-13)30-5-4-27-29-30/h4-5,7,9-11H,6,8H2,1-3H3
InChIKeyDNKIGXGTILDJHZ-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.06
Rot. Bonds7

About 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one

1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (PubChem CID 147393832) has the molecular formula C21H19F3N6O2S and a molecular weight of 476.48 g/mol. Its IUPAC name is 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
PubChem CID147393832
Molecular FormulaC21H19F3N6O2S
Molecular Weight476.48 g/mol
Exact Mass476.12
IUPAC Name1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
SMILESCOC(C)c1c(CC(=O)Cc2cnc(-n3ccnn3)c(C(F)(F)F)c2)cnc2sc(C)nc12
InChIInChI=1S/C21H19F3N6O2S/c1-11(32-3)17-14(10-26-20-18(17)28-12(2)33-20)8-15(31)6-13-7-16(21(22,23)24)19(25-9-13)30-5-4-27-29-30/h4-5,7,9-11H,6,8H2,1-3H3
InChIKeyDNKIGXGTILDJHZ-UHFFFAOYSA-N
XLogP4.06
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The IUPAC name of 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (CID 147393832) is 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The canonical SMILES for 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is COC(C)c1c(CC(=O)Cc2cnc(-n3ccnn3)c(C(F)(F)F)c2)cnc2sc(C)nc12.
What is the InChIKey of 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The InChIKey is DNKIGXGTILDJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2S/c1-11(32-3)17-14(10-26-20-18(17)28-12(2)33-20)8-15(31)6-13-7-16(21(22,23)24)19(25-9-13)30-5-4-27-29-30/h4-5,7,9-11H,6,8H2,1-3H3.
What are the key properties of 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one has a molecular weight of 476.48 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is sourced from PubChem (CID 147393832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).