N-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide

C20H19N3O3S — CID 8561127

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide
SMILESCCOc1cc(C#N)ccc1OCC(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C20H19N3O3S/c1-3-25-17-10-14(11-21)8-9-16(17)26-13-20(24)23(2)12-19-22-15-6-4-5-7-18(15)27-19/h4-10H,3,12-13H2,1-2H3
InChIKeyHISKGYLHDBMKQG-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.60
Rot. Bonds7

About N-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide

N-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide (PubChem CID 8561127) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide
PubChem CID8561127
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide
SMILESCCOc1cc(C#N)ccc1OCC(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C20H19N3O3S/c1-3-25-17-10-14(11-21)8-9-16(17)26-13-20(24)23(2)12-19-22-15-6-4-5-7-18(15)27-19/h4-10H,3,12-13H2,1-2H3
InChIKeyHISKGYLHDBMKQG-UHFFFAOYSA-N
XLogP3.60
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2-(2-ethylphenoxy)-N-methylacetamide
CID 78810702
N-(1,3-benzothiazol-2-ylmethyl)-2-(2,5-dimethylphenoxy)-N-methylacetamide
CID 9328120
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201909
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 55526162
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-naphthalen-2-yloxyacetamide
CID 7670189
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide
CID 8808890
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-benzylphenoxy)-N-methylacetamide
CID 9372728
N,N-dibenzyl-2-(4-cyano-2-ethoxyphenoxy)acetamide
CID 7993362
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide
CID 38551566
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9392392
2-(4-cyano-2-ethoxyphenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 39428702
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide (CID 8561127) is N-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide is CCOc1cc(C#N)ccc1OCC(=O)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide?
The InChIKey is HISKGYLHDBMKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-3-25-17-10-14(11-21)8-9-16(17)26-13-20(24)23(2)12-19-22-15-6-4-5-7-18(15)27-19/h4-10H,3,12-13H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide has a molecular weight of 381.46 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide is sourced from PubChem (CID 8561127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).