4-[6-(chloromethyl)-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

C25H28ClF3N6S — CID 152587955

About 4-[6-(chloromethyl)-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-(chloromethyl)-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 152587955) has the molecular formula C25H28ClF3N6S and a molecular weight of 537.06 g/mol. Its IUPAC name is 4-[6-(chloromethyl)-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-(chloromethyl)-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: 152587955
• Molecular Formula: C25H28ClF3N6S
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.17
• IUPAC Name: 4-[6-(chloromethyl)-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: Cc1cc(C(F)(F)F)nn1C=CN1CCC(c2nc(C3NCc4cccc(CCl)c4CN3)cs2)CC1
• InChI: InChI=1S/C25H28ClF3N6S/c1-16-11-22(25(27,28)29)33-35(16)10-9-34-7-5-17(6-8-34)24-32-21(15-36-24)23-30-13-19-4-2-3-18(12-26)20(19)14-31-23/h2-4,9-11,15,17,23,30-31H,5-8,12-14H2,1H3
• InChIKey: YUVTZTWWAGVWBB-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 58.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(chloromethyl)-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-(chloromethyl)-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 152587955) is 4-[6-(chloromethyl)-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-(chloromethyl)-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-(chloromethyl)-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 Cc1cc(C(F)(F)F)nn1C=CN1CCC(c2nc(C3NCc4cccc(CCl)c4CN3)cs2)CC1.

What is the InChIKey of 4-[6-(chloromethyl)-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 YUVTZTWWAGVWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N6S/c1-16-11-22(25(27,28)29)33-35(16)10-9-34-7-5-17(6-8-34)24-32-21(15-36-24)23-30-13-19-4-2-3-18(12-26)20(19)14-31-23/h2-4,9-11,15,17,23,30-31H,5-8,12-14H2,1H3.

What are the key properties of 4-[6-(chloromethyl)-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-(chloromethyl)-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 537.06 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(chloromethyl)-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 152587955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).