2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carbaldehyde

C16H19N3OS — CID 82364136

IUPAC2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carbaldehyde
SMILESCN1CCN(Cc2cccc(-c3nc(C=O)cs3)c2)CC1
InChIInChI=1S/C16H19N3OS/c1-18-5-7-19(8-6-18)10-13-3-2-4-14(9-13)16-17-15(11-20)12-21-16/h2-4,9,11-12H,5-8,10H2,1H3
InChIKeyWTPJMMZAOUNHOS-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.37
Rot. Bonds4

About 2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carbaldehyde

2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carbaldehyde (PubChem CID 82364136) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carbaldehyde
PubChem CID82364136
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carbaldehyde
SMILESCN1CCN(Cc2cccc(-c3nc(C=O)cs3)c2)CC1
InChIInChI=1S/C16H19N3OS/c1-18-5-7-19(8-6-18)10-13-3-2-4-14(9-13)16-17-15(11-20)12-21-16/h2-4,9,11-12H,5-8,10H2,1H3
InChIKeyWTPJMMZAOUNHOS-UHFFFAOYSA-N
XLogP2.37
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.37
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

1-methyl-4-[[3-(3-methylphenyl)phenyl]methyl]piperazine
CID 166864415
2-(3-aminophenyl)-1,3-thiazole-4-carbaldehyde
CID 45480208
2-(3-methoxyphenyl)-1,3-thiazole-4-carbaldehyde
CID 2117534
4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 22195276
4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-(3-methylphenyl)-1,3-thiazole
CID 17375794
2-[2-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-4-yl]ethanamine
CID 82135838
methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate
CID 30410977
2-amino-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 126675392
1-benzyl-4-methylpiperazine;formic acid
CID 54605116
3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazol-4-amine
CID 39219874
4-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]piperazin-2-one
CID 43320465
2-(2-ethyl-4-pyridinyl)-1,3-thiazole-4-carbaldehyde
CID 91664700

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carbaldehyde (CID 82364136) is 2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carbaldehyde is CN1CCN(Cc2cccc(-c3nc(C=O)cs3)c2)CC1.
What is the InChIKey of 2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carbaldehyde?
The InChIKey is WTPJMMZAOUNHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-18-5-7-19(8-6-18)10-13-3-2-4-14(9-13)16-17-15(11-20)12-21-16/h2-4,9,11-12H,5-8,10H2,1H3.
What are the key properties of 2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carbaldehyde?
2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carbaldehyde has a molecular weight of 301.42 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 82364136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).