(2,4-dimethylphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone

C26H29N5O2S — CID 53198249

IUPAC(2,4-dimethylphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(-n2nc(C)c3sc(N4CCCN(C(=O)c5ccc(C)cc5C)CC4)nc32)cc1
InChIInChI=1S/C26H29N5O2S/c1-17-6-11-22(18(2)16-17)25(32)29-12-5-13-30(15-14-29)26-27-24-23(34-26)19(3)28-31(24)20-7-9-21(33-4)10-8-20/h6-11,16H,5,12-15H2,1-4H3
InChIKeyKYFKMMKXTGCYHT-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.77
Rot. Bonds4

About (2,4-dimethylphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone

(2,4-dimethylphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 53198249) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
PubChem CID53198249
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name(2,4-dimethylphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(-n2nc(C)c3sc(N4CCCN(C(=O)c5ccc(C)cc5C)CC4)nc32)cc1
InChIInChI=1S/C26H29N5O2S/c1-17-6-11-22(18(2)16-17)25(32)29-12-5-13-30(15-14-29)26-27-24-23(34-26)19(3)28-31(24)20-7-9-21(33-4)10-8-20/h6-11,16H,5,12-15H2,1-4H3
InChIKeyKYFKMMKXTGCYHT-UHFFFAOYSA-N
XLogP4.77
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2,4-dimethylphenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]methanone
CID 53197255
(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
(2,3-dimethoxyphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]methanone
CID 53197196
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-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 53198297
(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-ethoxy-1-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]ethanone
CID 53197159
(3S)-N-(2,4-dimethylphenyl)-1-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide
CID 95090617
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
2,2-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
(3,4-dimethylphenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]methanone
CID 53197229

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (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) is (2,4-dimethylphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,4-dimethylphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,4-dimethylphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone is COc1ccc(-n2nc(C)c3sc(N4CCCN(C(=O)c5ccc(C)cc5C)CC4)nc32)cc1.
What is the InChIKey of (2,4-dimethylphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is KYFKMMKXTGCYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-17-6-11-22(18(2)16-17)25(32)29-12-5-13-30(15-14-29)26-27-24-23(34-26)19(3)28-31(24)20-7-9-21(33-4)10-8-20/h6-11,16H,5,12-15H2,1-4H3.
What are the key properties of (2,4-dimethylphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone?
(2,4-dimethylphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 475.62 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 53198249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).