2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

C22H22N4O3S — CID 60542012

IUPAC2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCCN1CCN(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)C(=O)C1=O
InChIInChI=1S/C22H22N4O3S/c1-3-25-10-11-26(22(29)21(25)28)13-19(27)23-16-7-5-15(6-8-16)20-24-17-9-4-14(2)12-18(17)30-20/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,27)
InChIKeyACTLYVPGTMGDJS-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.90
Rot. Bonds5

About 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (PubChem CID 60542012) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
PubChem CID60542012
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCCN1CCN(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)C(=O)C1=O
InChIInChI=1S/C22H22N4O3S/c1-3-25-10-11-26(22(29)21(25)28)13-19(27)23-16-7-5-15(6-8-16)20-24-17-9-4-14(2)12-18(17)30-20/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,27)
InChIKeyACTLYVPGTMGDJS-UHFFFAOYSA-N
XLogP2.90
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059109
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22197212
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]acetamide
CID 55498597
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2397969
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 22199310
N,N-dimethyl-1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 24561247
1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108893640
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 40910461
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 121051625

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (CID 60542012) is 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is CCN1CCN(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)C(=O)C1=O.
What is the InChIKey of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The InChIKey is ACTLYVPGTMGDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-3-25-10-11-26(22(29)21(25)28)13-19(27)23-16-7-5-15(6-8-16)20-24-17-9-4-14(2)12-18(17)30-20/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,27).
What are the key properties of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide has a molecular weight of 422.51 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 60542012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).