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

C25H26ClN5OS — CID 53198339

IUPAC2-(3-chlorophenyl)-1-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(-n2nc(C)c3sc(N4CCCN(C(=O)Cc5cccc(Cl)c5)CC4)nc32)cc1
InChIInChI=1S/C25H26ClN5OS/c1-17-7-9-21(10-8-17)31-24-23(18(2)28-31)33-25(27-24)30-12-4-11-29(13-14-30)22(32)16-19-5-3-6-20(26)15-19/h3,5-10,15H,4,11-14,16H2,1-2H3
InChIKeyANYFRAWFBSLMMP-UHFFFAOYSA-N
MW480.04 g/mol
LogP5.03
Rot. Bonds4

About 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

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 (PubChem CID 53198339) has the molecular formula C25H26ClN5OS and a molecular weight of 480.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID53198339
Molecular FormulaC25H26ClN5OS
Molecular Weight480.04 g/mol
Exact Mass479.15
IUPAC Name2-(3-chlorophenyl)-1-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(-n2nc(C)c3sc(N4CCCN(C(=O)Cc5cccc(Cl)c5)CC4)nc32)cc1
InChIInChI=1S/C25H26ClN5OS/c1-17-7-9-21(10-8-17)31-24-23(18(2)28-31)33-25(27-24)30-12-4-11-29(13-14-30)22(32)16-19-5-3-6-20(26)15-19/h3,5-10,15H,4,11-14,16H2,1-2H3
InChIKeyANYFRAWFBSLMMP-UHFFFAOYSA-N
XLogP5.03
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.04
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
(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
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
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
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-(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
furan-2-yl-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]methanone
CID 53197281
cyclopentyl-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]methanone
CID 53197298
1H-indol-5-yl-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 53198359
(3,4-difluorophenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]methanone
CID 53197301
(2,4-dimethylphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 53198249

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2nc(C)c3sc(N4CCCN(C(=O)Cc5cccc(Cl)c5)CC4)nc32)cc1.
What is the InChIKey of 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?
The InChIKey is ANYFRAWFBSLMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5OS/c1-17-7-9-21(10-8-17)31-24-23(18(2)28-31)33-25(27-24)30-12-4-11-29(13-14-30)22(32)16-19-5-3-6-20(26)15-19/h3,5-10,15H,4,11-14,16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 480.04 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53198339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).