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

C24H33N7O3S — CID 66558414

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

10-(4-tert-butylpiperazin-1-yl)sulfonyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (PubChem CID 66558414) has the molecular formula C24H33N7O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is 10-(4-tert-butylpiperazin-1-yl)sulfonyl-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-(4-tert-butylpiperazin-1-yl)sulfonyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
• PubChem CID: 66558414
• Molecular Formula: C24H33N7O3S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.24
• IUPAC Name: 10-(4-tert-butylpiperazin-1-yl)sulfonyl-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)(=O)N3CCN(C(C)(C)C)CC3)ccc1OCC2
• InChI: InChI=1S/C24H33N7O3S/c1-17(2)31-23(25-16-26-31)20-15-28-12-13-34-21-7-6-18(14-19(21)22(28)27-20)35(32,33)30-10-8-29(9-11-30)24(3,4)5/h6-7,14-17H,8-13H2,1-5H3
• InChIKey: VNFMBTATHSIRPB-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 98.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 10-(4-tert-butylpiperazin-1-yl)sulfonyl-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-(4-tert-butylpiperazin-1-yl)sulfonyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (CID 66558414) is 10-(4-tert-butylpiperazin-1-yl)sulfonyl-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-(4-tert-butylpiperazin-1-yl)sulfonyl-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-(4-tert-butylpiperazin-1-yl)sulfonyl-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)(=O)N3CCN(C(C)(C)C)CC3)ccc1OCC2.

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

The InChIKey is VNFMBTATHSIRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O3S/c1-17(2)31-23(25-16-26-31)20-15-28-12-13-34-21-7-6-18(14-19(21)22(28)27-20)35(32,33)30-10-8-29(9-11-30)24(3,4)5/h6-7,14-17H,8-13H2,1-5H3.

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

10-(4-tert-butylpiperazin-1-yl)sulfonyl-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 499.64 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-tert-butylpiperazin-1-yl)sulfonyl-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 66558414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).