5-bromo-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]furan-2-carboxamide

C18H12BrN3O2S — CID 22517245

IUPAC5-bromo-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]furan-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(Br)o2)cccc1-c1nc2cccnc2s1
InChIInChI=1S/C18H12BrN3O2S/c1-10-11(17-22-13-6-3-9-20-18(13)25-17)4-2-5-12(10)21-16(23)14-7-8-15(19)24-14/h2-9H,1H3,(H,21,23)
InChIKeySAZVRUSOOJSRIU-UHFFFAOYSA-N
MW414.28 g/mol
LogP5.27
Rot. Bonds3

About 5-bromo-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]furan-2-carboxamide

5-bromo-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]furan-2-carboxamide (PubChem CID 22517245) has the molecular formula C18H12BrN3O2S and a molecular weight of 414.28 g/mol. Its IUPAC name is 5-bromo-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]furan-2-carboxamide
PubChem CID22517245
Molecular FormulaC18H12BrN3O2S
Molecular Weight414.28 g/mol
Exact Mass412.98
IUPAC Name5-bromo-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]furan-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(Br)o2)cccc1-c1nc2cccnc2s1
InChIInChI=1S/C18H12BrN3O2S/c1-10-11(17-22-13-6-3-9-20-18(13)25-17)4-2-5-12(10)21-16(23)14-7-8-15(19)24-14/h2-9H,1H3,(H,21,23)
InChIKeySAZVRUSOOJSRIU-UHFFFAOYSA-N
XLogP5.27
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.28
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]furan-2-carboxamide (CID 22517245) is 5-bromo-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]furan-2-carboxamide is Cc1c(NC(=O)c2ccc(Br)o2)cccc1-c1nc2cccnc2s1.
What is the InChIKey of 5-bromo-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]furan-2-carboxamide?
The InChIKey is SAZVRUSOOJSRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O2S/c1-10-11(17-22-13-6-3-9-20-18(13)25-17)4-2-5-12(10)21-16(23)14-7-8-15(19)24-14/h2-9H,1H3,(H,21,23).
What are the key properties of 5-bromo-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]furan-2-carboxamide?
5-bromo-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]furan-2-carboxamide has a molecular weight of 414.28 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 22517245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).