2-[4-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

C24H28N4O3S — CID 27851152

IUPAC2-[4-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)COCc2nc3ccccc3s2)CC1
InChIInChI=1S/C24H28N4O3S/c1-17-6-5-7-18(2)24(17)26-21(29)14-27-10-12-28(13-11-27)23(30)16-31-15-22-25-19-8-3-4-9-20(19)32-22/h3-9H,10-16H2,1-2H3,(H,26,29)
InChIKeyNASYRNNNKBCDEB-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.21
Rot. Bonds7

About 2-[4-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 27851152) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID27851152
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name2-[4-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)COCc2nc3ccccc3s2)CC1
InChIInChI=1S/C24H28N4O3S/c1-17-6-5-7-18(2)24(17)26-21(29)14-27-10-12-28(13-11-27)23(30)16-31-15-22-25-19-8-3-4-9-20(19)32-22/h3-9H,10-16H2,1-2H3,(H,26,29)
InChIKeyNASYRNNNKBCDEB-UHFFFAOYSA-N
XLogP3.21
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide with MolForge

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Related Compounds

2-[4-[3-(1,3-benzothiazol-2-yloxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 12073485
2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone
CID 18112451
2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 24643451
2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone
CID 43012688
2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9034088
2-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021527
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 9237723
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 9384983
N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylpiperidin-1-yl)acetyl]piperazin-1-yl]acetamide
CID 8557874
N-(2,6-dimethylphenyl)-2-[4-[2-(2-formylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 30834010
N-(2,6-dimethylphenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 27929631
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9390810

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 27851152) is 2-[4-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)COCc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is NASYRNNNKBCDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-17-6-5-7-18(2)24(17)26-21(29)14-27-10-12-28(13-11-27)23(30)16-31-15-22-25-19-8-3-4-9-20(19)32-22/h3-9H,10-16H2,1-2H3,(H,26,29).
What are the key properties of 2-[4-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 452.58 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 27851152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).