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

C25H33FN4OS — CID 170950761

About 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

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 (PubChem CID 170950761) has the molecular formula C25H33FN4OS and a molecular weight of 456.63 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-propylazetidin-3-yl)oxy-1,3-thiazole.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170950761
• Molecular Formula: C25H33FN4OS
• Molecular Weight: 456.63 g/mol
• Exact Mass: 456.24
• IUPAC Name: 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
• SMILES: CCCN1CC(Oc2ncc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)s2)C1
• InChI: InChI=1S/C25H33FN4OS/c1-5-10-29-13-17(14-29)31-24-27-12-21(32-24)23-22-19(18-8-6-7-9-20(18)28-22)11-16(2)30(23)15-25(3,4)26/h6-9,12,16-17,23,28H,5,10-11,13-15H2,1-4H3/t16-,23-/m1/s1
• InChIKey: BPLYSLGGJCVQNE-WAIKUNEKSA-N
• XLogP: 5.18
• TPSA: 44.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.63
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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-propylazetidin-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-propylazetidin-3-yl)oxy-1,3-thiazole (CID 170950761) is 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.

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-propylazetidin-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-propylazetidin-3-yl)oxy-1,3-thiazole is CCCN1CC(Oc2ncc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)s2)C1.

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-propylazetidin-3-yl)oxy-1,3-thiazole?

The InChIKey is BPLYSLGGJCVQNE-WAIKUNEKSA-N. The full InChI is InChI=1S/C25H33FN4OS/c1-5-10-29-13-17(14-29)31-24-27-12-21(32-24)23-22-19(18-8-6-7-9-20(18)28-22)11-16(2)30(23)15-25(3,4)26/h6-9,12,16-17,23,28H,5,10-11,13-15H2,1-4H3/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-propylazetidin-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-propylazetidin-3-yl)oxy-1,3-thiazole has a molecular weight of 456.63 g/mol, XLogP of 5.18, 7 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-propylazetidin-3-yl)oxy-1,3-thiazole is sourced from PubChem (CID 170950761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).