4-[5-[2-(3-fluoro-3-methylbutoxy)propan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-N,N-dimethylaniline

C22H28FN3OS — CID 90729299

IUPAC4-[5-[2-(3-fluoro-3-methylbutoxy)propan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc3ccc(C(C)(C)OCCC(C)(C)F)nc3s2)cc1
InChIInChI=1S/C22H28FN3OS/c1-21(2,23)13-14-27-22(3,4)18-12-11-17-20(25-18)28-19(24-17)15-7-9-16(10-8-15)26(5)6/h7-12H,13-14H2,1-6H3
InChIKeyIGKDCXGGVKZKPL-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.81
Rot. Bonds7

About 4-[5-[2-(3-fluoro-3-methylbutoxy)propan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-N,N-dimethylaniline

4-[5-[2-(3-fluoro-3-methylbutoxy)propan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-N,N-dimethylaniline (PubChem CID 90729299) has the molecular formula C22H28FN3OS and a molecular weight of 401.55 g/mol. Its IUPAC name is 4-[5-[2-(3-fluoro-3-methylbutoxy)propan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-[2-(3-fluoro-3-methylbutoxy)propan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-N,N-dimethylaniline
PubChem CID90729299
Molecular FormulaC22H28FN3OS
Molecular Weight401.55 g/mol
Exact Mass401.19
IUPAC Name4-[5-[2-(3-fluoro-3-methylbutoxy)propan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc3ccc(C(C)(C)OCCC(C)(C)F)nc3s2)cc1
InChIInChI=1S/C22H28FN3OS/c1-21(2,23)13-14-27-22(3,4)18-12-11-17-20(25-18)28-19(24-17)15-7-9-16(10-8-15)26(5)6/h7-12H,13-14H2,1-6H3
InChIKeyIGKDCXGGVKZKPL-UHFFFAOYSA-N
XLogP5.81
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(3-fluoro-3-methylbutoxy)propan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-[2-(3-fluoro-3-methylbutoxy)propan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-N,N-dimethylaniline (CID 90729299) is 4-[5-[2-(3-fluoro-3-methylbutoxy)propan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-[2-(3-fluoro-3-methylbutoxy)propan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-[2-(3-fluoro-3-methylbutoxy)propan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2nc3ccc(C(C)(C)OCCC(C)(C)F)nc3s2)cc1.
What is the InChIKey of 4-[5-[2-(3-fluoro-3-methylbutoxy)propan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-N,N-dimethylaniline?
The InChIKey is IGKDCXGGVKZKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3OS/c1-21(2,23)13-14-27-22(3,4)18-12-11-17-20(25-18)28-19(24-17)15-7-9-16(10-8-15)26(5)6/h7-12H,13-14H2,1-6H3.
What are the key properties of 4-[5-[2-(3-fluoro-3-methylbutoxy)propan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-N,N-dimethylaniline?
4-[5-[2-(3-fluoro-3-methylbutoxy)propan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-N,N-dimethylaniline has a molecular weight of 401.55 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(3-fluoro-3-methylbutoxy)propan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 90729299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).