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

C25H32F2N4OS — CID 170950706

IUPAC5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-[1-(3-fluoropropyl)azetidin-3-yl]oxy-1,3-thiazole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(OC3CN(CCCF)C3)s2)N1CC(C)(C)F
InChIInChI=1S/C25H32F2N4OS/c1-16-11-19-18-7-4-5-8-20(18)29-22(19)23(31(16)15-25(2,3)27)21-12-28-24(33-21)32-17-13-30(14-17)10-6-9-26/h4-5,7-8,12,16-17,23,29H,6,9-11,13-15H2,1-3H3/t16-,23-/m1/s1
InChIKeyWNSGFSCZTRTTAB-WAIKUNEKSA-N
MW474.62 g/mol
LogP5.13
Rot. Bonds8

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

5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-[1-(3-fluoropropyl)azetidin-3-yl]oxy-1,3-thiazole (PubChem CID 170950706) has the molecular formula C25H32F2N4OS and a molecular weight of 474.62 g/mol. Its IUPAC name is 5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-[1-(3-fluoropropyl)azetidin-3-yl]oxy-1,3-thiazole.

Molecular Properties

Compound Name5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-[1-(3-fluoropropyl)azetidin-3-yl]oxy-1,3-thiazole
PubChem CID170950706
Molecular FormulaC25H32F2N4OS
Molecular Weight474.62 g/mol
Exact Mass474.23
IUPAC Name5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-[1-(3-fluoropropyl)azetidin-3-yl]oxy-1,3-thiazole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(OC3CN(CCCF)C3)s2)N1CC(C)(C)F
InChIInChI=1S/C25H32F2N4OS/c1-16-11-19-18-7-4-5-8-20(18)29-22(19)23(31(16)15-25(2,3)27)21-12-28-24(33-21)32-17-13-30(14-17)10-6-9-26/h4-5,7-8,12,16-17,23,29H,6,9-11,13-15H2,1-3H3/t16-,23-/m1/s1
InChIKeyWNSGFSCZTRTTAB-WAIKUNEKSA-N
XLogP5.13
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-fluoro-1-(2-methoxyethyl)indol-3-yl]-4-(1H-indol-3-yl)-1,3-thiazole
CID 168283445
2-(6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1,3-thiazole;hydrochloride
CID 168286081
4-Thiazolemethanamine, N-(2-methoxyethyl)-N-(1-methylethyl)-2-(1-pentyl-1H-indol-3-yl)-
CID 124037377
2-[5-Fluoro-1-(2-methoxyethyl)indol-3-yl]-4-pyridin-3-yl-1,3-thiazole
CID 155809463
N-(1-(1H-Indol-3-yl)hexan-2-yl)-2-(2-(4-methylpiperazin-1-yl)ethyl)thiazole-5-carboxamide
CID 118279419
1-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 45171073
1-(2-fluorophenyl)-2-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline
CID 45220468
1-(2-fluorophenyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 45228441
N-(1H-indol-3-ylmethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-amine
CID 177661826
4-[4-[2-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-1,3-thiazol-5-yl]-5-fluoro-1H-indol-7-yl]morpholine
CID 67499105
4-[4-[2-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-1,3-thiazol-5-yl]-6-fluoro-1H-indol-7-yl]morpholine
CID 67500099
4-[1-[[5-(5-fluoro-7-morpholin-4-yl-1H-indol-4-yl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]morpholine
CID 68570249

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-[1-(3-fluoropropyl)azetidin-3-yl]oxy-1,3-thiazole?
The IUPAC name of 5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-[1-(3-fluoropropyl)azetidin-3-yl]oxy-1,3-thiazole (CID 170950706) is 5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-[1-(3-fluoropropyl)azetidin-3-yl]oxy-1,3-thiazole.
What is the SMILES notation for 5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-[1-(3-fluoropropyl)azetidin-3-yl]oxy-1,3-thiazole?
The canonical SMILES for 5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-[1-(3-fluoropropyl)azetidin-3-yl]oxy-1,3-thiazole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(OC3CN(CCCF)C3)s2)N1CC(C)(C)F.
What is the InChIKey of 5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-[1-(3-fluoropropyl)azetidin-3-yl]oxy-1,3-thiazole?
The InChIKey is WNSGFSCZTRTTAB-WAIKUNEKSA-N. The full InChI is InChI=1S/C25H32F2N4OS/c1-16-11-19-18-7-4-5-8-20(18)29-22(19)23(31(16)15-25(2,3)27)21-12-28-24(33-21)32-17-13-30(14-17)10-6-9-26/h4-5,7-8,12,16-17,23,29H,6,9-11,13-15H2,1-3H3/t16-,23-/m1/s1.
What are the key properties of 5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-[1-(3-fluoropropyl)azetidin-3-yl]oxy-1,3-thiazole?
5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-[1-(3-fluoropropyl)azetidin-3-yl]oxy-1,3-thiazole has a molecular weight of 474.62 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-[1-(3-fluoropropyl)azetidin-3-yl]oxy-1,3-thiazole is sourced from PubChem (CID 170950706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).