2-(4-cyano-2-ethoxyphenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)acetamide

C22H22N4O4S — CID 46643922

IUPAC2-(4-cyano-2-ethoxyphenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)acetamide
SMILESCCOc1cc(C#N)ccc1OCC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C22H22N4O4S/c1-2-29-19-11-15(13-23)3-6-18(19)30-14-21(27)24-16-4-5-17-20(12-16)31-22(25-17)26-7-9-28-10-8-26/h3-6,11-12H,2,7-10,14H2,1H3,(H,24,27)
InChIKeyQJLUCOIEXAUQEN-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.42
Rot. Bonds7

About 2-(4-cyano-2-ethoxyphenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)acetamide

2-(4-cyano-2-ethoxyphenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 46643922) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-(4-cyano-2-ethoxyphenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-(4-cyano-2-ethoxyphenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)acetamide
PubChem CID46643922
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name2-(4-cyano-2-ethoxyphenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)acetamide
SMILESCCOc1cc(C#N)ccc1OCC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C22H22N4O4S/c1-2-29-19-11-15(13-23)3-6-18(19)30-14-21(27)24-16-4-5-17-20(12-16)31-22(25-17)26-7-9-28-10-8-26/h3-6,11-12H,2,7-10,14H2,1H3,(H,24,27)
InChIKeyQJLUCOIEXAUQEN-UHFFFAOYSA-N
XLogP3.42
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexanamide
CID 43027638
2-(3-fluoro-4-methoxyphenyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)acetamide
CID 17470104
4-amino-3-methoxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)butanamide
CID 120594765
4-butoxy-3-methoxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)benzamide
CID 46813412
2,2-dimethyl-N-[2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]propanamide
CID 36803011
3-(2,3-dimethylphenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
CID 55596101
N-(4-tert-butylphenyl)-2-(4-cyano-2-ethoxyphenoxy)acetamide
CID 7993191
2-(4-cyano-2-ethoxyphenoxy)-N-(3-morpholin-4-ylpropyl)acetamide
CID 30532507
4-(2-fluorophenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)butanamide
CID 55939739
2-(4-cyano-2-ethoxyphenoxy)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 46417263
2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]acetamide
CID 30859261
4-(methoxymethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 120640187

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-ethoxyphenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-(4-cyano-2-ethoxyphenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)acetamide (CID 46643922) is 2-(4-cyano-2-ethoxyphenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-(4-cyano-2-ethoxyphenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-(4-cyano-2-ethoxyphenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)acetamide is CCOc1cc(C#N)ccc1OCC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1.
What is the InChIKey of 2-(4-cyano-2-ethoxyphenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is QJLUCOIEXAUQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-2-29-19-11-15(13-23)3-6-18(19)30-14-21(27)24-16-4-5-17-20(12-16)31-22(25-17)26-7-9-28-10-8-26/h3-6,11-12H,2,7-10,14H2,1H3,(H,24,27).
What are the key properties of 2-(4-cyano-2-ethoxyphenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)acetamide?
2-(4-cyano-2-ethoxyphenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 438.51 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-ethoxyphenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 46643922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).