(2-methoxyphenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone

C25H27N5O2S — CID 53198334

IUPAC(2-methoxyphenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CCCN(c2nc3c(s2)c(C)nn3-c2ccc(C)cc2)CC1
InChIInChI=1S/C25H27N5O2S/c1-17-9-11-19(12-10-17)30-23-22(18(2)27-30)33-25(26-23)29-14-6-13-28(15-16-29)24(31)20-7-4-5-8-21(20)32-3/h4-5,7-12H,6,13-16H2,1-3H3
InChIKeyNLZYMJKFPHTPCW-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.46
Rot. Bonds4

About (2-methoxyphenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone

(2-methoxyphenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 53198334) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is (2-methoxyphenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
PubChem CID53198334
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name(2-methoxyphenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CCCN(c2nc3c(s2)c(C)nn3-c2ccc(C)cc2)CC1
InChIInChI=1S/C25H27N5O2S/c1-17-9-11-19(12-10-17)30-23-22(18(2)27-30)33-25(26-23)29-14-6-13-28(15-16-29)24(31)20-7-4-5-8-21(20)32-3/h4-5,7-12H,6,13-16H2,1-3H3
InChIKeyNLZYMJKFPHTPCW-UHFFFAOYSA-N
XLogP4.46
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(2,4-dimethylphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 53198249
(2,3-dimethoxyphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]methanone
CID 53197196
(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
furan-2-yl-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]methanone
CID 53197281
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
[(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
cyclopentyl-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]methanone
CID 53197298
1-[4-(3-methyl-1-phenylpyrazolo[5,4-d][1,3]thiazol-5-yl)piperazin-1-yl]ethanone
CID 53197358
(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-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one
CID 53198277

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (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) is (2-methoxyphenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-methoxyphenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-methoxyphenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone is COc1ccccc1C(=O)N1CCCN(c2nc3c(s2)c(C)nn3-c2ccc(C)cc2)CC1.
What is the InChIKey of (2-methoxyphenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is NLZYMJKFPHTPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-17-9-11-19(12-10-17)30-23-22(18(2)27-30)33-25(26-23)29-14-6-13-28(15-16-29)24(31)20-7-4-5-8-21(20)32-3/h4-5,7-12H,6,13-16H2,1-3H3.
What are the key properties of (2-methoxyphenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone?
(2-methoxyphenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 461.59 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 53198334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).