3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-(2-methylbutanoyl)benzamide

C19H16ClF2N3O3S — CID 90153608

IUPAC3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-(2-methylbutanoyl)benzamide
SMILESCCC(C)C(=O)NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)cnc3s2)c1F
InChIInChI=1S/C19H16ClF2N3O3S/c1-3-9(2)17(26)25-18(27)15-11(21)4-5-13(16(15)22)28-8-14-24-12-6-10(20)7-23-19(12)29-14/h4-7,9H,3,8H2,1-2H3,(H,25,26,27)
InChIKeyWDYINRAYMIRLHV-UHFFFAOYSA-N
MW439.87 g/mol
LogP4.50
Rot. Bonds6

About 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-(2-methylbutanoyl)benzamide

3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-(2-methylbutanoyl)benzamide (PubChem CID 90153608) has the molecular formula C19H16ClF2N3O3S and a molecular weight of 439.87 g/mol. Its IUPAC name is 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-(2-methylbutanoyl)benzamide.

Molecular Properties

Compound Name3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-(2-methylbutanoyl)benzamide
PubChem CID90153608
Molecular FormulaC19H16ClF2N3O3S
Molecular Weight439.87 g/mol
Exact Mass439.06
IUPAC Name3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-(2-methylbutanoyl)benzamide
SMILESCCC(C)C(=O)NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)cnc3s2)c1F
InChIInChI=1S/C19H16ClF2N3O3S/c1-3-9(2)17(26)25-18(27)15-11(21)4-5-13(16(15)22)28-8-14-24-12-6-10(20)7-23-19(12)29-14/h4-7,9H,3,8H2,1-2H3,(H,25,26,27)
InChIKeyWDYINRAYMIRLHV-UHFFFAOYSA-N
XLogP4.50
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-(2-methylbutanoyl)benzamide?
The IUPAC name of 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-(2-methylbutanoyl)benzamide (CID 90153608) is 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-(2-methylbutanoyl)benzamide.
What is the SMILES notation for 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-(2-methylbutanoyl)benzamide?
The canonical SMILES for 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-(2-methylbutanoyl)benzamide is CCC(C)C(=O)NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)cnc3s2)c1F.
What is the InChIKey of 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-(2-methylbutanoyl)benzamide?
The InChIKey is WDYINRAYMIRLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3O3S/c1-3-9(2)17(26)25-18(27)15-11(21)4-5-13(16(15)22)28-8-14-24-12-6-10(20)7-23-19(12)29-14/h4-7,9H,3,8H2,1-2H3,(H,25,26,27).
What are the key properties of 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-(2-methylbutanoyl)benzamide?
3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-(2-methylbutanoyl)benzamide has a molecular weight of 439.87 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-(2-methylbutanoyl)benzamide is sourced from PubChem (CID 90153608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).