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

C25H30ClN5O3S — CID 90450545

IUPACtert-butyl [8-chloro-1-[4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate
SMILESCc1csc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(OC(=O)OC(C)(C)C)C4)CC2)n1
InChIInChI=1S/C25H30ClN5O3S/c1-15-14-35-23(27-15)17-7-5-16(6-8-17)22-29-28-21-13-30(34-24(32)33-25(2,3)4)12-18-11-19(26)9-10-20(18)31(21)22/h9-11,14,16-17H,5-8,12-13H2,1-4H3
InChIKeyNXCOJYAUBPQJIH-UHFFFAOYSA-N
MW516.07 g/mol
LogP6.31
Rot. Bonds3

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

tert-butyl [8-chloro-1-[4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate (PubChem CID 90450545) has the molecular formula C25H30ClN5O3S and a molecular weight of 516.07 g/mol. Its IUPAC name is tert-butyl [8-chloro-1-[4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [8-chloro-1-[4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate
PubChem CID90450545
Molecular FormulaC25H30ClN5O3S
Molecular Weight516.07 g/mol
Exact Mass515.18
IUPAC Nametert-butyl [8-chloro-1-[4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate
SMILESCc1csc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(OC(=O)OC(C)(C)C)C4)CC2)n1
InChIInChI=1S/C25H30ClN5O3S/c1-15-14-35-23(27-15)17-7-5-16(6-8-17)22-29-28-21-13-30(34-24(32)33-25(2,3)4)12-18-11-19(26)9-10-20(18)31(21)22/h9-11,14,16-17H,5-8,12-13H2,1-4H3
InChIKeyNXCOJYAUBPQJIH-UHFFFAOYSA-N
XLogP6.31
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.07
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl [8-chloro-1-[4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl [8-chloro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate
CID 90450604
[1-[4-(1,2-benzoxazol-3-yl)cyclohexyl]-8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] tert-butyl carbonate
CID 118450870
tert-butyl 8-chloro-1-[4-(1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 54589170
tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 58458742
tert-butyl 8-chloro-1-[4-(3,4,5-trimethylpyrazol-1-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 54589000
tert-butyl 8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 53493750
tert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 46235353
8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
CID 67372772
8-chloro-1-(4-naphthalen-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
CID 68621177
methyl 8-chloro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137486930
tert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 53476478
N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]acetamide
CID 154638676

Frequently Asked Questions

What is the IUPAC name of tert-butyl [8-chloro-1-[4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate?
The IUPAC name of tert-butyl [8-chloro-1-[4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate (CID 90450545) is tert-butyl [8-chloro-1-[4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate.
What is the SMILES notation for tert-butyl [8-chloro-1-[4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate?
The canonical SMILES for tert-butyl [8-chloro-1-[4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate is Cc1csc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(OC(=O)OC(C)(C)C)C4)CC2)n1.
What is the InChIKey of tert-butyl [8-chloro-1-[4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate?
The InChIKey is NXCOJYAUBPQJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O3S/c1-15-14-35-23(27-15)17-7-5-16(6-8-17)22-29-28-21-13-30(34-24(32)33-25(2,3)4)12-18-11-19(26)9-10-20(18)31(21)22/h9-11,14,16-17H,5-8,12-13H2,1-4H3.
What are the key properties of tert-butyl [8-chloro-1-[4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate?
tert-butyl [8-chloro-1-[4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate has a molecular weight of 516.07 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [8-chloro-1-[4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate is sourced from PubChem (CID 90450545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).