tert-butyl 8-[1-chloro-4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

C25H30ClN5O2S — CID 67469254

About tert-butyl 8-[1-chloro-4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

tert-butyl 8-[1-chloro-4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 67469254) has the molecular formula C25H30ClN5O2S and a molecular weight of 500.07 g/mol. Its IUPAC name is tert-butyl 8-[1-chloro-4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[1-chloro-4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 67469254
• Molecular Formula: C25H30ClN5O2S
• Molecular Weight: 500.07 g/mol
• Exact Mass: 499.18
• IUPAC Name: tert-butyl 8-[1-chloro-4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
• SMILES: Cc1csc(C2CCC(Cl)(c3ccc4c(c3)CN(C(=O)OC(C)(C)C)Cc3nncn3-4)CC2)n1
• InChI: InChI=1S/C25H30ClN5O2S/c1-16-14-34-22(28-16)17-7-9-25(26,10-8-17)19-5-6-20-18(11-19)12-30(23(32)33-24(2,3)4)13-21-29-27-15-31(20)21/h5-6,11,14-15,17H,7-10,12-13H2,1-4H3
• InChIKey: XQBYPWABXCPSRF-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 73.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.07
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
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 tert-butyl 8-[1-chloro-4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of tert-butyl 8-[1-chloro-4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (CID 67469254) is tert-butyl 8-[1-chloro-4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for tert-butyl 8-[1-chloro-4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for tert-butyl 8-[1-chloro-4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is Cc1csc(C2CCC(Cl)(c3ccc4c(c3)CN(C(=O)OC(C)(C)C)Cc3nncn3-4)CC2)n1.

What is the InChIKey of tert-butyl 8-[1-chloro-4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?

The InChIKey is XQBYPWABXCPSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2S/c1-16-14-34-22(28-16)17-7-9-25(26,10-8-17)19-5-6-20-18(11-19)12-30(23(32)33-24(2,3)4)13-21-29-27-15-31(20)21/h5-6,11,14-15,17H,7-10,12-13H2,1-4H3.

What are the key properties of tert-butyl 8-[1-chloro-4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?

tert-butyl 8-[1-chloro-4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 500.07 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[1-chloro-4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 67469254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).