1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one

C25H26FN5OS — CID 53198277

IUPAC1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one
SMILESCc1nn(-c2ccc(F)cc2)c2nc(N3CCCN(C(=O)C(C)c4ccccc4)CC3)sc12
InChIInChI=1S/C25H26FN5OS/c1-17(19-7-4-3-5-8-19)24(32)29-13-6-14-30(16-15-29)25-27-23-22(33-25)18(2)28-31(23)21-11-9-20(26)10-12-21/h3-5,7-12,17H,6,13-16H2,1-2H3
InChIKeyQTSHBKZXPLHOND-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.77
Rot. Bonds4

About 1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one

1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one (PubChem CID 53198277) has the molecular formula C25H26FN5OS and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one
PubChem CID53198277
Molecular FormulaC25H26FN5OS
Molecular Weight463.58 g/mol
Exact Mass463.18
IUPAC Name1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one
SMILESCc1nn(-c2ccc(F)cc2)c2nc(N3CCCN(C(=O)C(C)c4ccccc4)CC3)sc12
InChIInChI=1S/C25H26FN5OS/c1-17(19-7-4-3-5-8-19)24(32)29-13-6-14-30(16-15-29)25-27-23-22(33-25)18(2)28-31(23)21-11-9-20(26)10-12-21/h3-5,7-12,17H,6,13-16H2,1-2H3
InChIKeyQTSHBKZXPLHOND-UHFFFAOYSA-N
XLogP4.77
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one 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

1-[4-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one
CID 53198393
1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 53198283
(3,4-difluorophenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 53198297
1-[4-(3-methyl-1-phenylpyrazolo[5,4-d][1,3]thiazol-5-yl)piperazin-1-yl]ethanone
CID 53197358
2-(2-chlorophenyl)-1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]ethanone
CID 53197249
(2-methoxyphenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 53198334
(2-chlorophenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 53198360
(3,4-dimethylphenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]methanone
CID 53197229
(2,4-dimethylphenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]methanone
CID 53197255
2,2-dimethyl-1-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]butan-1-one
CID 53198361
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 95113390
2-(3-fluorophenyl)-1-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]ethanone
CID 53197299

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one?
The IUPAC name of 1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one (CID 53198277) is 1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one?
The canonical SMILES for 1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one is Cc1nn(-c2ccc(F)cc2)c2nc(N3CCCN(C(=O)C(C)c4ccccc4)CC3)sc12.
What is the InChIKey of 1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one?
The InChIKey is QTSHBKZXPLHOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5OS/c1-17(19-7-4-3-5-8-19)24(32)29-13-6-14-30(16-15-29)25-27-23-22(33-25)18(2)28-31(23)21-11-9-20(26)10-12-21/h3-5,7-12,17H,6,13-16H2,1-2H3.
What are the key properties of 1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one?
1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one has a molecular weight of 463.58 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 53198277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).