3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]aniline

C21H16FN3S — CID 57403052

IUPAC3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]aniline
SMILESNc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIInChI=1S/C21H16FN3S/c22-16-12-14(23)6-7-15(16)19-24-17-8-9-18(25-20(17)26-19)21(10-11-21)13-4-2-1-3-5-13/h1-9,12H,10-11,23H2
InChIKeyHSAJPWIPXMYHCH-UHFFFAOYSA-N
MW361.45 g/mol
LogP5.16
Rot. Bonds3

About 3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]aniline

3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]aniline (PubChem CID 57403052) has the molecular formula C21H16FN3S and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]aniline
PubChem CID57403052
Molecular FormulaC21H16FN3S
Molecular Weight361.45 g/mol
Exact Mass361.10
IUPAC Name3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]aniline
SMILESNc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIInChI=1S/C21H16FN3S/c22-16-12-14(23)6-7-15(16)19-24-17-8-9-18(25-20(17)26-19)21(10-11-21)13-4-2-1-3-5-13/h1-9,12H,10-11,23H2
InChIKeyHSAJPWIPXMYHCH-UHFFFAOYSA-N
XLogP5.16
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]aniline?
The IUPAC name of 3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]aniline (CID 57403052) is 3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]aniline.
What is the SMILES notation for 3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]aniline?
The canonical SMILES for 3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]aniline is Nc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]aniline?
The InChIKey is HSAJPWIPXMYHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3S/c22-16-12-14(23)6-7-15(16)19-24-17-8-9-18(25-20(17)26-19)21(10-11-21)13-4-2-1-3-5-13/h1-9,12H,10-11,23H2.
What are the key properties of 3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]aniline?
3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]aniline has a molecular weight of 361.45 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]aniline is sourced from PubChem (CID 57403052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).