2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide

C23H26N4O2S — CID 117089664

IUPAC2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide
SMILESCN1CCN(c2ccc(-c3nc(C(=O)NCCOc4ccccc4)cs3)cc2)CC1
InChIInChI=1S/C23H26N4O2S/c1-26-12-14-27(15-13-26)19-9-7-18(8-10-19)23-25-21(17-30-23)22(28)24-11-16-29-20-5-3-2-4-6-20/h2-10,17H,11-16H2,1H3,(H,24,28)
InChIKeyQIDVEODFTBDYMK-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.37
Rot. Bonds7

About 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide

2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide (PubChem CID 117089664) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide
PubChem CID117089664
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide
SMILESCN1CCN(c2ccc(-c3nc(C(=O)NCCOc4ccccc4)cs3)cc2)CC1
InChIInChI=1S/C23H26N4O2S/c1-26-12-14-27(15-13-26)19-9-7-18(8-10-19)23-25-21(17-30-23)22(28)24-11-16-29-20-5-3-2-4-6-20/h2-10,17H,11-16H2,1H3,(H,24,28)
InChIKeyQIDVEODFTBDYMK-UHFFFAOYSA-N
XLogP3.37
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109208280
N-[2-(3-methoxyphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 55792234
2-(3,4-dimethoxyphenyl)-N-(4-phenoxybutyl)-1,3-thiazole-4-carboxamide
CID 24666063
N-(2-morpholin-4-ylethyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 51253349
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838119
5-(4-methoxyphenyl)-N-(2-phenoxyethyl)-1,2-oxazole-3-carboxamide
CID 73254015
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 18196239
N-(3-methoxypropyl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 51204736
N-[2-(2-methylphenoxy)ethyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 55907571
2-(4-morpholin-4-ylphenyl)-1,3-thiazole-4-carbohydrazide
CID 67450045
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 18157145
N-ethyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 17398194

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide (CID 117089664) is 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide is CN1CCN(c2ccc(-c3nc(C(=O)NCCOc4ccccc4)cs3)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is QIDVEODFTBDYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-26-12-14-27(15-13-26)19-9-7-18(8-10-19)23-25-21(17-30-23)22(28)24-11-16-29-20-5-3-2-4-6-20/h2-10,17H,11-16H2,1H3,(H,24,28).
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide?
2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 117089664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).