10-(1-tert-butylpiperidin-4-yl)sulfinyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

C25H34N6O2S — CID 66558592

About 10-(1-tert-butylpiperidin-4-yl)sulfinyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

10-(1-tert-butylpiperidin-4-yl)sulfinyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (PubChem CID 66558592) has the molecular formula C25H34N6O2S and a molecular weight of 482.65 g/mol. Its IUPAC name is 10-(1-tert-butylpiperidin-4-yl)sulfinyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.

Molecular Properties

• Compound Name: 10-(1-tert-butylpiperidin-4-yl)sulfinyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
• PubChem CID: 66558592
• Molecular Formula: C25H34N6O2S
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.25
• IUPAC Name: 10-(1-tert-butylpiperidin-4-yl)sulfinyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
• SMILES: CC(C)n1ncnc1-c1cn2c(n1)-c1cc(S(=O)C3CCN(C(C)(C)C)CC3)ccc1OCC2
• InChI: InChI=1S/C25H34N6O2S/c1-17(2)31-24(26-16-27-31)21-15-29-12-13-33-22-7-6-19(14-20(22)23(29)28-21)34(32)18-8-10-30(11-9-18)25(3,4)5/h6-7,14-18H,8-13H2,1-5H3
• InChIKey: HUAOHTKULCUTBL-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 78.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 10-(1-tert-butylpiperidin-4-yl)sulfinyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?

The IUPAC name of 10-(1-tert-butylpiperidin-4-yl)sulfinyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (CID 66558592) is 10-(1-tert-butylpiperidin-4-yl)sulfinyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.

What is the SMILES notation for 10-(1-tert-butylpiperidin-4-yl)sulfinyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?

The canonical SMILES for 10-(1-tert-butylpiperidin-4-yl)sulfinyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is CC(C)n1ncnc1-c1cn2c(n1)-c1cc(S(=O)C3CCN(C(C)(C)C)CC3)ccc1OCC2.

What is the InChIKey of 10-(1-tert-butylpiperidin-4-yl)sulfinyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?

The InChIKey is HUAOHTKULCUTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2S/c1-17(2)31-24(26-16-27-31)21-15-29-12-13-33-22-7-6-19(14-20(22)23(29)28-21)34(32)18-8-10-30(11-9-18)25(3,4)5/h6-7,14-18H,8-13H2,1-5H3.

What are the key properties of 10-(1-tert-butylpiperidin-4-yl)sulfinyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?

10-(1-tert-butylpiperidin-4-yl)sulfinyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine has a molecular weight of 482.65 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(1-tert-butylpiperidin-4-yl)sulfinyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is sourced from PubChem (CID 66558592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).