2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide

C22H24N4O3S — CID 108522915

IUPAC2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C(=O)N4CCN(CCO)CC4)cc3)sc2c1
InChIInChI=1S/C22H24N4O3S/c1-15-2-7-18-19(14-15)30-21(24-18)16-3-5-17(6-4-16)23-20(28)22(29)26-10-8-25(9-11-26)12-13-27/h2-7,14,27H,8-13H2,1H3,(H,23,28)
InChIKeyBIWMNNDOUXMDTE-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.35
Rot. Bonds4

About 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide

2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide (PubChem CID 108522915) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide
PubChem CID108522915
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C(=O)N4CCN(CCO)CC4)cc3)sc2c1
InChIInChI=1S/C22H24N4O3S/c1-15-2-7-18-19(14-15)30-21(24-18)16-3-5-17(6-4-16)23-20(28)22(29)26-10-8-25(9-11-26)12-13-27/h2-7,14,27H,8-13H2,1H3,(H,23,28)
InChIKeyBIWMNNDOUXMDTE-UHFFFAOYSA-N
XLogP2.35
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methylpiperidin-1-yl)-2-oxoacetamide
CID 108504654
2-(2-ethylpiperidin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide
CID 108523560
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
N-ethyl-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108521482
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]acetamide
CID 55498597
N-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108525845
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]morpholine-4-carboxamide
CID 3261830
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108531006
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22197212
(3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 1023406
(Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862038

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide (CID 108522915) is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide is Cc1ccc2nc(-c3ccc(NC(=O)C(=O)N4CCN(CCO)CC4)cc3)sc2c1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide?
The InChIKey is BIWMNNDOUXMDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-15-2-7-18-19(14-15)30-21(24-18)16-3-5-17(6-4-16)23-20(28)22(29)26-10-8-25(9-11-26)12-13-27/h2-7,14,27H,8-13H2,1H3,(H,23,28).
What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide?
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide has a molecular weight of 424.53 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide is sourced from PubChem (CID 108522915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).