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

C18H18F3N5O3S — CID 134208932

IUPAC1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOC(C)c1c(NC(=O)Nc2cc(C(F)(F)F)cn(C)c2=O)cnc2sc(C)nc12
InChIInChI=1S/C18H18F3N5O3S/c1-8(29-4)13-12(6-22-15-14(13)23-9(2)30-15)25-17(28)24-11-5-10(18(19,20)21)7-26(3)16(11)27/h5-8H,1-4H3,(H2,24,25,28)
InChIKeyNKENMLVRKINLKD-UHFFFAOYSA-N
MW441.44 g/mol
LogP4.07
Rot. Bonds4

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

1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 134208932) has the molecular formula C18H18F3N5O3S and a molecular weight of 441.44 g/mol. Its IUPAC name is 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID134208932
Molecular FormulaC18H18F3N5O3S
Molecular Weight441.44 g/mol
Exact Mass441.11
IUPAC Name1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOC(C)c1c(NC(=O)Nc2cc(C(F)(F)F)cn(C)c2=O)cnc2sc(C)nc12
InChIInChI=1S/C18H18F3N5O3S/c1-8(29-4)13-12(6-22-15-14(13)23-9(2)30-15)25-17(28)24-11-5-10(18(19,20)21)7-26(3)16(11)27/h5-8H,1-4H3,(H2,24,25,28)
InChIKeyNKENMLVRKINLKD-UHFFFAOYSA-N
XLogP4.07
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 134208932) is 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is COC(C)c1c(NC(=O)Nc2cc(C(F)(F)F)cn(C)c2=O)cnc2sc(C)nc12.
What is the InChIKey of 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is NKENMLVRKINLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3S/c1-8(29-4)13-12(6-22-15-14(13)23-9(2)30-15)25-17(28)24-11-5-10(18(19,20)21)7-26(3)16(11)27/h5-8H,1-4H3,(H2,24,25,28).
What are the key properties of 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 441.44 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 134208932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).