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

C17H16F3N5O2S — CID 134217632

IUPAC1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCOC(C)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2sc(C)nc12
InChIInChI=1S/C17H16F3N5O2S/c1-8(27-3)13-11(7-22-15-14(13)23-9(2)28-15)25-16(26)24-10-4-5-21-12(6-10)17(18,19)20/h4-8H,1-3H3,(H2,21,24,25,26)
InChIKeyVXIFOYDCOMOLGC-UHFFFAOYSA-N
MW411.41 g/mol
LogP4.76
Rot. Bonds4

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

1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 134217632) has the molecular formula C17H16F3N5O2S and a molecular weight of 411.41 g/mol. Its IUPAC name is 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID134217632
Molecular FormulaC17H16F3N5O2S
Molecular Weight411.41 g/mol
Exact Mass411.10
IUPAC Name1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCOC(C)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2sc(C)nc12
InChIInChI=1S/C17H16F3N5O2S/c1-8(27-3)13-11(7-22-15-14(13)23-9(2)28-15)25-16(26)24-10-4-5-21-12(6-10)17(18,19)20/h4-8H,1-3H3,(H2,21,24,25,26)
InChIKeyVXIFOYDCOMOLGC-UHFFFAOYSA-N
XLogP4.76
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[2-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (CID 134217632) is 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is COC(C)c1c(NC(=O)Nc2ccnc(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-[2-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is VXIFOYDCOMOLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2S/c1-8(27-3)13-11(7-22-15-14(13)23-9(2)28-15)25-16(26)24-10-4-5-21-12(6-10)17(18,19)20/h4-8H,1-3H3,(H2,21,24,25,26).
What are the key properties of 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 411.41 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-[2-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 134217632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).