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

C25H28F3N7O5S2 — CID 151598154

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

[3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-6-yl] methanesulfonate (PubChem CID 151598154) has the molecular formula C25H28F3N7O5S2 and a molecular weight of 627.67 g/mol. Its IUPAC name is [3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-6-yl] methanesulfonate.

Molecular Properties

• Compound Name: [3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-6-yl] methanesulfonate
• PubChem CID: 151598154
• Molecular Formula: C25H28F3N7O5S2
• Molecular Weight: 627.67 g/mol
• Exact Mass: 627.15
• IUPAC Name: [3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-6-yl] methanesulfonate
• SMILES: Cc1cc(C(F)(F)F)nn1C=CN1CCC(c2nc(C3NCc4c(OS(C)(=O)=O)ccc([N+](=O)[O-])c4CN3)cs2)CC1
• InChI: InChI=1S/C25H28F3N7O5S2/c1-15-11-22(25(26,27)28)32-34(15)10-9-33-7-5-16(6-8-33)24-31-19(14-41-24)23-29-12-17-18(13-30-23)21(40-42(2,38)39)4-3-20(17)35(36)37/h3-4,9-11,14,16,23,29-30H,5-8,12-13H2,1-2H3
• InChIKey: QJXHQPUSRBAQQX-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 144.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.67
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-6-yl] methanesulfonate (CID 151598154) is [3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-6-yl] methanesulfonate.

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

The canonical SMILES for [3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-6-yl] methanesulfonate is Cc1cc(C(F)(F)F)nn1C=CN1CCC(c2nc(C3NCc4c(OS(C)(=O)=O)ccc([N+](=O)[O-])c4CN3)cs2)CC1.

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

The InChIKey is QJXHQPUSRBAQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O5S2/c1-15-11-22(25(26,27)28)32-34(15)10-9-33-7-5-16(6-8-33)24-31-19(14-41-24)23-29-12-17-18(13-30-23)21(40-42(2,38)39)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 [3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-6-yl] methanesulfonate?

[3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-6-yl] methanesulfonate has a molecular weight of 627.67 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-6-yl] methanesulfonate is sourced from PubChem (CID 151598154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).