4-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde

C16H19N3OS — CID 62765228

IUPAC4-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESCc1cccc(N2CCN(c3nc(C)c(C=O)s3)CC2)c1
InChIInChI=1S/C16H19N3OS/c1-12-4-3-5-14(10-12)18-6-8-19(9-7-18)16-17-13(2)15(11-20)21-16/h3-5,10-11H,6-9H2,1-2H3
InChIKeyYWNHNHITMZUBIH-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.90
Rot. Bonds3

About 4-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde

4-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde (PubChem CID 62765228) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 4-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
PubChem CID62765228
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name4-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESCc1cccc(N2CCN(c3nc(C)c(C=O)s3)CC2)c1
InChIInChI=1S/C16H19N3OS/c1-12-4-3-5-14(10-12)18-6-8-19(9-7-18)16-17-13(2)15(11-20)21-16/h3-5,10-11H,6-9H2,1-2H3
InChIKeyYWNHNHITMZUBIH-UHFFFAOYSA-N
XLogP2.90
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081540
2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553963
4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081648
5-[4-(3-methylphenyl)piperazin-1-yl]furan-2-carbaldehyde
CID 39196863
4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
CID 63626495
4,5-dimethyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine
CID 154829084
3-(methoxymethyl)-5-[4-(3-methylphenyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 171335535
4-[4-(3-methylphenyl)piperazine-1-carbonyl]piperazine-1-carbaldehyde
CID 108988584
2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyridin-3-amine
CID 71683732
N-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]aniline
CID 112722053
2-(4-ethyl-3-methylpiperazin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde
CID 63621380
1,1-dimethyl-4-(3-methylphenyl)piperazin-1-ium iodide
CID 11099608

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde (CID 62765228) is 4-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde is Cc1cccc(N2CCN(c3nc(C)c(C=O)s3)CC2)c1.
What is the InChIKey of 4-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is YWNHNHITMZUBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-12-4-3-5-14(10-12)18-6-8-19(9-7-18)16-17-13(2)15(11-20)21-16/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 4-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde?
4-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 301.42 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 62765228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).