4-[[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile

C25H26N4O2S — CID 24543621

IUPAC4-[[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile
SMILESCc1ccc(OCc2nc(C)c(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)s2)cc1
InChIInChI=1S/C25H26N4O2S/c1-18-3-9-22(10-4-18)31-17-23-27-19(2)24(32-23)25(30)29-13-11-28(12-14-29)16-21-7-5-20(15-26)6-8-21/h3-10H,11-14,16-17H2,1-2H3
InChIKeyQABAUMJLENBUFL-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.17
Rot. Bonds6

About 4-[[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 24543621) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 4-[[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID24543621
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name4-[[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile
SMILESCc1ccc(OCc2nc(C)c(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)s2)cc1
InChIInChI=1S/C25H26N4O2S/c1-18-3-9-22(10-4-18)31-17-23-27-19(2)24(32-23)25(30)29-13-11-28(12-14-29)16-21-7-5-20(15-26)6-8-21/h3-10H,11-14,16-17H2,1-2H3
InChIKeyQABAUMJLENBUFL-UHFFFAOYSA-N
XLogP4.17
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanone
CID 24550779
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanone
CID 27846772
N,N-dimethyl-2-[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetamide
CID 43045252
[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 27647717
4-[[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31342307
4-[[4-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 55573422
[4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 46440776
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxamide
CID 55762515
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 9077341
4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 46636607
(4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
CID 18157563
4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 43042573

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile (CID 24543621) is 4-[[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile is Cc1ccc(OCc2nc(C)c(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)s2)cc1.
What is the InChIKey of 4-[[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is QABAUMJLENBUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-18-3-9-22(10-4-18)31-17-23-27-19(2)24(32-23)25(30)29-13-11-28(12-14-29)16-21-7-5-20(15-26)6-8-21/h3-10H,11-14,16-17H2,1-2H3.
What are the key properties of 4-[[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 446.58 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 24543621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).