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

C18H13F3N8O2S — CID 134217609

IUPAC1-(7-acetyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCC(=O)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12
InChIInChI=1S/C18H13F3N8O2S/c1-8(30)13-12(7-23-16-14(13)26-9(2)32-16)28-17(31)27-10-5-11(18(19,20)21)15(22-6-10)29-24-3-4-25-29/h3-7H,1-2H3,(H2,27,28,31)
InChIKeyWFTLFOLUNJCLOT-UHFFFAOYSA-N
MW462.42 g/mol
LogP3.84
Rot. Bonds4

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

1-(7-acetyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 134217609) has the molecular formula C18H13F3N8O2S and a molecular weight of 462.42 g/mol. Its IUPAC name is 1-(7-acetyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(7-acetyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID134217609
Molecular FormulaC18H13F3N8O2S
Molecular Weight462.42 g/mol
Exact Mass462.08
IUPAC Name1-(7-acetyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCC(=O)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12
InChIInChI=1S/C18H13F3N8O2S/c1-8(30)13-12(7-23-16-14(13)26-9(2)32-16)28-17(31)27-10-5-11(18(19,20)21)15(22-6-10)29-24-3-4-25-29/h3-7H,1-2H3,(H2,27,28,31)
InChIKeyWFTLFOLUNJCLOT-UHFFFAOYSA-N
XLogP3.84
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(7-acetyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-(7-acetyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 134217609) is 1-(7-acetyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(7-acetyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-(7-acetyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is CC(=O)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12.
What is the InChIKey of 1-(7-acetyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is WFTLFOLUNJCLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N8O2S/c1-8(30)13-12(7-23-16-14(13)26-9(2)32-16)28-17(31)27-10-5-11(18(19,20)21)15(22-6-10)29-24-3-4-25-29/h3-7H,1-2H3,(H2,27,28,31).
What are the key properties of 1-(7-acetyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-(7-acetyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 462.42 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-acetyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 134217609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).