N-[1-[7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]ethenyl]oxan-4-amine

C21H21FN4OS — CID 166944140

IUPACN-[1-[7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]ethenyl]oxan-4-amine
SMILESC=C(NC1CCOCC1)c1nc2c(N3CCc4cc(F)ccc43)ccnc2s1
InChIInChI=1S/C21H21FN4OS/c1-13(24-16-6-10-27-11-7-16)20-25-19-18(4-8-23-21(19)28-20)26-9-5-14-12-15(22)2-3-17(14)26/h2-4,8,12,16,24H,1,5-7,9-11H2
InChIKeyILNRDSRONTVBTN-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.26
Rot. Bonds4

About N-[1-[7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]ethenyl]oxan-4-amine

N-[1-[7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]ethenyl]oxan-4-amine (PubChem CID 166944140) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[1-[7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]ethenyl]oxan-4-amine.

Molecular Properties

Compound NameN-[1-[7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]ethenyl]oxan-4-amine
PubChem CID166944140
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC NameN-[1-[7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]ethenyl]oxan-4-amine
SMILESC=C(NC1CCOCC1)c1nc2c(N3CCc4cc(F)ccc43)ccnc2s1
InChIInChI=1S/C21H21FN4OS/c1-13(24-16-6-10-27-11-7-16)20-25-19-18(4-8-23-21(19)28-20)26-9-5-14-12-15(22)2-3-17(14)26/h2-4,8,12,16,24H,1,5-7,9-11H2
InChIKeyILNRDSRONTVBTN-UHFFFAOYSA-N
XLogP4.26
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US11168093, Example 46
CID 148442419
2-[7-Fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-4-(pyrrolidin-1-ylmethyl)-1,3-thiazole
CID 54580065
N-ethyl-N-[[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,3-thiazol-4-yl]methyl]ethanamine
CID 54580066
US11168093, Example 102
CID 152007935
US11168093, Example 85
CID 147319995
US11168093, Example 86
CID 148616850
US11168093, Example 84
CID 148695177
2-[3-[4-(2-Ethyl-5-fluoroindol-1-yl)piperidin-1-yl]propylsulfanyl]-[1,3]thiazolo[5,4-b]pyridine
CID 57718825
(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
CID 57856523
(2S)-N-[(1S)-2-[(2S)-2-[7-(4-fluorophenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
CID 57856556
4-[2-[[4-(azetidin-1-yl)piperidin-1-yl]methyl]-5-(5-fluoro-1H-indol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-7-yl]morpholine
CID 66938001
4-[2-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-5-(5-fluoro-1H-indol-4-yl)-4H-[1,3]thiazolo[4,5-c]pyridin-7-yl]morpholine
CID 68573915

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]ethenyl]oxan-4-amine?
The IUPAC name of N-[1-[7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]ethenyl]oxan-4-amine (CID 166944140) is N-[1-[7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]ethenyl]oxan-4-amine.
What is the SMILES notation for N-[1-[7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]ethenyl]oxan-4-amine?
The canonical SMILES for N-[1-[7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]ethenyl]oxan-4-amine is C=C(NC1CCOCC1)c1nc2c(N3CCc4cc(F)ccc43)ccnc2s1.
What is the InChIKey of N-[1-[7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]ethenyl]oxan-4-amine?
The InChIKey is ILNRDSRONTVBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-13(24-16-6-10-27-11-7-16)20-25-19-18(4-8-23-21(19)28-20)26-9-5-14-12-15(22)2-3-17(14)26/h2-4,8,12,16,24H,1,5-7,9-11H2.
What are the key properties of N-[1-[7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]ethenyl]oxan-4-amine?
N-[1-[7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]ethenyl]oxan-4-amine has a molecular weight of 396.49 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]ethenyl]oxan-4-amine is sourced from PubChem (CID 166944140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).