9-(azetidin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole

C19H23N5OS — CID 67061328

About 9-(azetidin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole

9-(azetidin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole (PubChem CID 67061328) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is 9-(azetidin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole.

Molecular Properties

• Compound Name: 9-(azetidin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole
• PubChem CID: 67061328
• Molecular Formula: C19H23N5OS
• Molecular Weight: 369.49 g/mol
• Exact Mass: 369.16
• IUPAC Name: 9-(azetidin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole
• SMILES: CC(C)n1ncnc1N1CC2=C(CCOc3ccc(C4CNC4)cc32)S1
• InChI: InChI=1S/C19H23N5OS/c1-12(2)24-19(21-11-22-24)23-10-16-15-7-13(14-8-20-9-14)3-4-17(15)25-6-5-18(16)26-23/h3-4,7,11-12,14,20H,5-6,8-10H2,1-2H3
• InChIKey: TWDHIERZVRTPFR-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.49
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(azetidin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole?

The IUPAC name of 9-(azetidin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole (CID 67061328) is 9-(azetidin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole.

What is the SMILES notation for 9-(azetidin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole?

The canonical SMILES for 9-(azetidin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole is CC(C)n1ncnc1N1CC2=C(CCOc3ccc(C4CNC4)cc32)S1.

What is the InChIKey of 9-(azetidin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole?

The InChIKey is TWDHIERZVRTPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS/c1-12(2)24-19(21-11-22-24)23-10-16-15-7-13(14-8-20-9-14)3-4-17(15)25-6-5-18(16)26-23/h3-4,7,11-12,14,20H,5-6,8-10H2,1-2H3.

What are the key properties of 9-(azetidin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole?

9-(azetidin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole has a molecular weight of 369.49 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(azetidin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole is sourced from PubChem (CID 67061328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).