5-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole

C22H27FN4OS — CID 170950734

IUPAC5-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(OC3CNC3)s2)N1CC(C)(C)F
InChIInChI=1S/C22H27FN4OS/c1-13-8-16-15-6-4-5-7-17(15)26-19(16)20(27(13)12-22(2,3)23)21-25-11-18(29-21)28-14-9-24-10-14/h4-7,11,13-14,20,24,26H,8-10,12H2,1-3H3/t13-,20+/m1/s1
InChIKeyJQCJYTBOHZMLTD-XCLFUZPHSA-N
MW414.55 g/mol
LogP4.06
Rot. Bonds5

About 5-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole

5-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole (PubChem CID 170950734) has the molecular formula C22H27FN4OS and a molecular weight of 414.55 g/mol. Its IUPAC name is 5-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole
PubChem CID170950734
Molecular FormulaC22H27FN4OS
Molecular Weight414.55 g/mol
Exact Mass414.19
IUPAC Name5-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(OC3CNC3)s2)N1CC(C)(C)F
InChIInChI=1S/C22H27FN4OS/c1-13-8-16-15-6-4-5-7-17(15)26-19(16)20(27(13)12-22(2,3)23)21-25-11-18(29-21)28-14-9-24-10-14/h4-7,11,13-14,20,24,26H,8-10,12H2,1-3H3/t13-,20+/m1/s1
InChIKeyJQCJYTBOHZMLTD-XCLFUZPHSA-N
XLogP4.06
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole
CID 170950871
[3-[(1S,3R)-1-[5-(azetidin-3-ylmethyl)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane
CID 170950876
2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole
CID 170950906
5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-(1-propylazetidin-3-yl)oxy-1,3-thiazole
CID 170950761
(1R,3R)-1-(6-ethyl-3-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167601842
(1S,3R)-1-(5-ethoxy-3-fluoro-2-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121427704
[3-[(1S,3R)-1-[4-(azetidin-3-yloxy)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane
CID 170950792
5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole
CID 170950914
3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
CID 134199573
(1R,3R)-1-(2-fluoro-6-methoxyphenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 175219394
5-(azetidin-3-yloxy)-1,3-thiazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170950632
(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[5-[3-(3-methylazetidin-1-yl)propyl]thiophen-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170950830

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole?
The IUPAC name of 5-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole (CID 170950734) is 5-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole.
What is the SMILES notation for 5-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole?
The canonical SMILES for 5-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(OC3CNC3)s2)N1CC(C)(C)F.
What is the InChIKey of 5-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole?
The InChIKey is JQCJYTBOHZMLTD-XCLFUZPHSA-N. The full InChI is InChI=1S/C22H27FN4OS/c1-13-8-16-15-6-4-5-7-17(15)26-19(16)20(27(13)12-22(2,3)23)21-25-11-18(29-21)28-14-9-24-10-14/h4-7,11,13-14,20,24,26H,8-10,12H2,1-3H3/t13-,20+/m1/s1.
What are the key properties of 5-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole?
5-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole has a molecular weight of 414.55 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole is sourced from PubChem (CID 170950734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).