2-(1,3-benzothiazol-2-ylmethoxy)-N-[4-(cyanomethyl)phenyl]acetamide

C18H15N3O2S — CID 9261212

IUPAC2-(1,3-benzothiazol-2-ylmethoxy)-N-[4-(cyanomethyl)phenyl]acetamide
SMILESN#CCc1ccc(NC(=O)COCc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H15N3O2S/c19-10-9-13-5-7-14(8-6-13)20-17(22)11-23-12-18-21-15-3-1-2-4-16(15)24-18/h1-8H,9,11-12H2,(H,20,22)
InChIKeyKYPJGSSCEHRHEF-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.52
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylmethoxy)-N-[4-(cyanomethyl)phenyl]acetamide

2-(1,3-benzothiazol-2-ylmethoxy)-N-[4-(cyanomethyl)phenyl]acetamide (PubChem CID 9261212) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethoxy)-N-[4-(cyanomethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethoxy)-N-[4-(cyanomethyl)phenyl]acetamide
PubChem CID9261212
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name2-(1,3-benzothiazol-2-ylmethoxy)-N-[4-(cyanomethyl)phenyl]acetamide
SMILESN#CCc1ccc(NC(=O)COCc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H15N3O2S/c19-10-9-13-5-7-14(8-6-13)20-17(22)11-23-12-18-21-15-3-1-2-4-16(15)24-18/h1-8H,9,11-12H2,(H,20,22)
InChIKeyKYPJGSSCEHRHEF-UHFFFAOYSA-N
XLogP3.52
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylmethoxy)-N-(4-sulfamoylphenyl)acetamide
CID 9035089
2-(1,3-benzothiazol-2-ylmethoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 7594237
2-(1,3-benzothiazol-2-ylmethoxy)-N-pyridin-3-ylacetamide
CID 31745788
3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide
CID 112811245
2-(1,3-benzothiazol-2-ylmethoxy)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 39969285
[2-(3-cyanoanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 8518468
N-[3-[[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]amino]-4-methylphenyl]propanamide
CID 46467466
2-(1,3-benzothiazol-2-ylmethoxy)-N'-(3,4-dichlorophenyl)acetohydrazide
CID 39966204
2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid
CID 2811968
2-(1,3-benzothiazol-2-ylmethoxy)-N'-[2-(4-ethylphenoxy)acetyl]acetohydrazide
CID 9324359
2-(1,3-benzothiazol-2-ylmethoxy)-N-(2-thiophen-3-ylethyl)acetamide
CID 46399966
2-(1,3-benzothiazol-2-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 30395254

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[4-(cyanomethyl)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[4-(cyanomethyl)phenyl]acetamide (CID 9261212) is 2-(1,3-benzothiazol-2-ylmethoxy)-N-[4-(cyanomethyl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethoxy)-N-[4-(cyanomethyl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethoxy)-N-[4-(cyanomethyl)phenyl]acetamide is N#CCc1ccc(NC(=O)COCc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[4-(cyanomethyl)phenyl]acetamide?
The InChIKey is KYPJGSSCEHRHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c19-10-9-13-5-7-14(8-6-13)20-17(22)11-23-12-18-21-15-3-1-2-4-16(15)24-18/h1-8H,9,11-12H2,(H,20,22).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[4-(cyanomethyl)phenyl]acetamide?
2-(1,3-benzothiazol-2-ylmethoxy)-N-[4-(cyanomethyl)phenyl]acetamide has a molecular weight of 337.40 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethoxy)-N-[4-(cyanomethyl)phenyl]acetamide is sourced from PubChem (CID 9261212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).