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

C25H26FN5OS — CID 53198283

IUPAC1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESCc1nn(-c2ccc(F)cc2)c2nc(N3CCCN(C(=O)CCc4ccccc4)CC3)sc12
InChIInChI=1S/C25H26FN5OS/c1-18-23-24(31(28-18)21-11-9-20(26)10-12-21)27-25(33-23)30-15-5-14-29(16-17-30)22(32)13-8-19-6-3-2-4-7-19/h2-4,6-7,9-12H,5,8,13-17H2,1H3
InChIKeySCTPLQJXVMSDQW-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.60
Rot. Bonds5

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

1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one (PubChem CID 53198283) 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]-3-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]-3-phenylpropan-1-one
PubChem CID53198283
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]-3-phenylpropan-1-one
SMILESCc1nn(-c2ccc(F)cc2)c2nc(N3CCCN(C(=O)CCc4ccccc4)CC3)sc12
InChIInChI=1S/C25H26FN5OS/c1-18-23-24(31(28-18)21-11-9-20(26)10-12-21)27-25(33-23)30-15-5-14-29(16-17-30)22(32)13-8-19-6-3-2-4-7-19/h2-4,6-7,9-12H,5,8,13-17H2,1H3
InChIKeySCTPLQJXVMSDQW-UHFFFAOYSA-N
XLogP4.60
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(3-fluorophenyl)-1-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]ethanone
CID 53197299
(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
2-(3-chlorophenyl)-1-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]ethanone
CID 53198339
1-[4-(3-methyl-1-phenylpyrazolo[5,4-d][1,3]thiazol-5-yl)piperazin-1-yl]ethanone
CID 53197358
(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-(3-chloro-4-methoxyphenyl)-1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]ethanone
CID 53197258
(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
3-cyclopentyl-1-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]propan-1-one
CID 53197165
(2,4-dimethylphenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]methanone
CID 53197255

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]-3-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]-3-phenylpropan-1-one (CID 53198283) is 1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-3-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]-3-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]-3-phenylpropan-1-one is Cc1nn(-c2ccc(F)cc2)c2nc(N3CCCN(C(=O)CCc4ccccc4)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]-3-phenylpropan-1-one?
The InChIKey is SCTPLQJXVMSDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5OS/c1-18-23-24(31(28-18)21-11-9-20(26)10-12-21)27-25(33-23)30-15-5-14-29(16-17-30)22(32)13-8-19-6-3-2-4-7-19/h2-4,6-7,9-12H,5,8,13-17H2,1H3.
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]-3-phenylpropan-1-one?
1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one has a molecular weight of 463.58 g/mol, XLogP of 4.60, 5 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]-3-phenylpropan-1-one is sourced from PubChem (CID 53198283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).