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

C17H16F3N5O2S — CID 138630084

IUPAC1-[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCO[C@H](C)c1c(NC(=O)Nc2cncc(C(F)(F)F)c2)cnc2sc(C)nc12
InChIInChI=1S/C17H16F3N5O2S/c1-8(27-3)13-12(7-22-15-14(13)23-9(2)28-15)25-16(26)24-11-4-10(5-21-6-11)17(18,19)20/h4-8H,1-3H3,(H2,24,25,26)/t8-/m1/s1
InChIKeyBQTZTNBUIKJHAJ-MRVPVSSYSA-N
MW411.41 g/mol
LogP4.76
Rot. Bonds4

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

1-[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 138630084) has the molecular formula C17H16F3N5O2S and a molecular weight of 411.41 g/mol. Its IUPAC name is 1-[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID138630084
Molecular FormulaC17H16F3N5O2S
Molecular Weight411.41 g/mol
Exact Mass411.10
IUPAC Name1-[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCO[C@H](C)c1c(NC(=O)Nc2cncc(C(F)(F)F)c2)cnc2sc(C)nc12
InChIInChI=1S/C17H16F3N5O2S/c1-8(27-3)13-12(7-22-15-14(13)23-9(2)28-15)25-16(26)24-11-4-10(5-21-6-11)17(18,19)20/h4-8H,1-3H3,(H2,24,25,26)/t8-/m1/s1
InChIKeyBQTZTNBUIKJHAJ-MRVPVSSYSA-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

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

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Related Compounds

US20230312601, Example 18
CID 169218506
US20230312601, Example 22
CID 169218593
1-[7-(1-Methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 134209420
US20230312601, Example 37
CID 169218521
US20230312601, Example 33
CID 169218557
US20230312601, Example 19
CID 169218583
US20230312601, Example 35
CID 169218626
US20230312601, Example 29
CID 169218648
Malt1-IN-7
CID 163322016
1-(3-Methoxypropyl)-3-[5-[5-(trifluoromethyl)pyridin-3-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
CID 44466959
1-(3-Propan-2-yloxypropyl)-3-[5-[5-(trifluoromethyl)pyridin-3-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
CID 88934581
1-[7-(1-Methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)pyridin-3-yl]urea
CID 134208932

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (CID 138630084) is 1-[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is CO[C@H](C)c1c(NC(=O)Nc2cncc(C(F)(F)F)c2)cnc2sc(C)nc12.
What is the InChIKey of 1-[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is BQTZTNBUIKJHAJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H16F3N5O2S/c1-8(27-3)13-12(7-22-15-14(13)23-9(2)28-15)25-16(26)24-11-4-10(5-21-6-11)17(18,19)20/h4-8H,1-3H3,(H2,24,25,26)/t8-/m1/s1.
What are the key properties of 1-[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
1-[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[5-(trifluoromethyl)-3-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-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 138630084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).