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

C23H22F3N7O2S — CID 134208937

IUPAC1-[7-(1-cyclopropyl-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea
SMILESCOC(C)(c1c(NC(=O)Nc2ccc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12)C1CC1
InChIInChI=1S/C23H22F3N7O2S/c1-12-30-19-18(22(2,35-3)13-4-5-13)16(11-27-20(19)36-12)32-21(34)31-14-6-7-17(33-28-8-9-29-33)15(10-14)23(24,25)26/h6-11,13H,4-5H2,1-3H3,(H2,31,32,34)
InChIKeyMKGMLCFCLCYITD-UHFFFAOYSA-N
MW517.54 g/mol
LogP5.51
Rot. Bonds6

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

1-[7-(1-cyclopropyl-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 134208937) has the molecular formula C23H22F3N7O2S and a molecular weight of 517.54 g/mol. Its IUPAC name is 1-[7-(1-cyclopropyl-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[7-(1-cyclopropyl-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea
PubChem CID134208937
Molecular FormulaC23H22F3N7O2S
Molecular Weight517.54 g/mol
Exact Mass517.15
IUPAC Name1-[7-(1-cyclopropyl-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea
SMILESCOC(C)(c1c(NC(=O)Nc2ccc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12)C1CC1
InChIInChI=1S/C23H22F3N7O2S/c1-12-30-19-18(22(2,35-3)13-4-5-13)16(11-27-20(19)36-12)32-21(34)31-14-6-7-17(33-28-8-9-29-33)15(10-14)23(24,25)26/h6-11,13H,4-5H2,1-3H3,(H2,31,32,34)
InChIKeyMKGMLCFCLCYITD-UHFFFAOYSA-N
XLogP5.51
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-cyclopropyl-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[7-(1-cyclopropyl-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea (CID 134208937) is 1-[7-(1-cyclopropyl-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[7-(1-cyclopropyl-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[7-(1-cyclopropyl-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea is COC(C)(c1c(NC(=O)Nc2ccc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12)C1CC1.
What is the InChIKey of 1-[7-(1-cyclopropyl-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea?
The InChIKey is MKGMLCFCLCYITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O2S/c1-12-30-19-18(22(2,35-3)13-4-5-13)16(11-27-20(19)36-12)32-21(34)31-14-6-7-17(33-28-8-9-29-33)15(10-14)23(24,25)26/h6-11,13H,4-5H2,1-3H3,(H2,31,32,34).
What are the key properties of 1-[7-(1-cyclopropyl-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea?
1-[7-(1-cyclopropyl-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 517.54 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1-cyclopropyl-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 134208937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).