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

C26H29N5OS — CID 53198393

IUPAC1-[4-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one
SMILESCc1cccc(-n2nc(C)c3sc(N4CCCN(C(=O)C(C)c5ccccc5)CC4)nc32)c1
InChIInChI=1S/C26H29N5OS/c1-18-9-7-12-22(17-18)31-24-23(20(3)28-31)33-26(27-24)30-14-8-13-29(15-16-30)25(32)19(2)21-10-5-4-6-11-21/h4-7,9-12,17,19H,8,13-16H2,1-3H3
InChIKeyCJAAFGYSTSCYHB-UHFFFAOYSA-N
MW459.62 g/mol
LogP4.94
Rot. Bonds4

About 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

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 (PubChem CID 53198393) has the molecular formula C26H29N5OS and a molecular weight of 459.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one
PubChem CID53198393
Molecular FormulaC26H29N5OS
Molecular Weight459.62 g/mol
Exact Mass459.21
IUPAC Name1-[4-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one
SMILESCc1cccc(-n2nc(C)c3sc(N4CCCN(C(=O)C(C)c5ccccc5)CC4)nc32)c1
InChIInChI=1S/C26H29N5OS/c1-18-9-7-12-22(17-18)31-24-23(20(3)28-31)33-26(27-24)30-14-8-13-29(15-16-30)25(32)19(2)21-10-5-4-6-11-21/h4-7,9-12,17,19H,8,13-16H2,1-3H3
InChIKeyCJAAFGYSTSCYHB-UHFFFAOYSA-N
XLogP4.94
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.94
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
1-[4-(3-methyl-1-phenylpyrazolo[5,4-d][1,3]thiazol-5-yl)piperazin-1-yl]ethanone
CID 53197358
(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
(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-methyl-N-[1-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]piperidin-4-yl]benzamide
CID 53198202
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-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 53198283
(2,4-dimethylphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 53198249
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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(-n2nc(C)c3sc(N4CCCN(C(=O)C(C)c5ccccc5)CC4)nc32)c1.
What is the InChIKey of 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?
The InChIKey is CJAAFGYSTSCYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5OS/c1-18-9-7-12-22(17-18)31-24-23(20(3)28-31)33-26(27-24)30-14-8-13-29(15-16-30)25(32)19(2)21-10-5-4-6-11-21/h4-7,9-12,17,19H,8,13-16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 459.62 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53198393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).