4-(6-methoxy-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazole

C25H28F3N7O3S — CID 152618444

About 4-(6-methoxy-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazole

4-(6-methoxy-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazole (PubChem CID 152618444) has the molecular formula C25H28F3N7O3S and a molecular weight of 563.61 g/mol. Its IUPAC name is 4-(6-methoxy-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 4-(6-methoxy-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazole
• PubChem CID: 152618444
• Molecular Formula: C25H28F3N7O3S
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.19
• IUPAC Name: 4-(6-methoxy-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazole
• SMILES: COc1ccc([N+](=O)[O-])c2c1CNC(c1csc(C3CCN(C=Cn4nc(C(F)(F)F)cc4C)CC3)n1)NC2
• InChI: InChI=1S/C25H28F3N7O3S/c1-15-11-22(25(26,27)28)32-34(15)10-9-33-7-5-16(6-8-33)24-31-19(14-39-24)23-29-12-17-18(13-30-23)21(38-2)4-3-20(17)35(36)37/h3-4,9-11,14,16,23,29-30H,5-8,12-13H2,1-2H3
• InChIKey: ZBABBKHRIQJJQR-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 110.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazole?

The IUPAC name of 4-(6-methoxy-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazole (CID 152618444) is 4-(6-methoxy-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazole.

What is the SMILES notation for 4-(6-methoxy-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazole?

The canonical SMILES for 4-(6-methoxy-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazole is COc1ccc([N+](=O)[O-])c2c1CNC(c1csc(C3CCN(C=Cn4nc(C(F)(F)F)cc4C)CC3)n1)NC2.

What is the InChIKey of 4-(6-methoxy-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazole?

The InChIKey is ZBABBKHRIQJJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3S/c1-15-11-22(25(26,27)28)32-34(15)10-9-33-7-5-16(6-8-33)24-31-19(14-39-24)23-29-12-17-18(13-30-23)21(38-2)4-3-20(17)35(36)37/h3-4,9-11,14,16,23,29-30H,5-8,12-13H2,1-2H3.

What are the key properties of 4-(6-methoxy-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazole?

4-(6-methoxy-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazole has a molecular weight of 563.61 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-methoxy-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazole is sourced from PubChem (CID 152618444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).