4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

C22H23ClN4O2S — CID 16823589

IUPAC4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
SMILESCc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)sc2c1.Cl
InChIInChI=1S/C22H22N4O2S.ClH/c1-16-2-7-19-20(14-16)29-22(24-19)26(9-8-25-10-12-28-13-11-25)21(27)18-5-3-17(15-23)4-6-18;/h2-7,14H,8-13H2,1H3;1H
InChIKeyMEROMWMVPPXSCX-UHFFFAOYSA-N
MW442.97 g/mol
LogP3.88
Rot. Bonds5

About 4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (PubChem CID 16823589) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is 4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
PubChem CID16823589
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
SMILESCc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)sc2c1.Cl
InChIInChI=1S/C22H22N4O2S.ClH/c1-16-2-7-19-20(14-16)29-22(24-19)26(9-8-25-10-12-28-13-11-25)21(27)18-5-3-17(15-23)4-6-18;/h2-7,14H,8-13H2,1H3;1H
InChIKeyMEROMWMVPPXSCX-UHFFFAOYSA-N
XLogP3.88
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137810
N-(6-chloro-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622683
N-(6-bromo-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138176
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278552
N-(4-chloro-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide
CID 18583090
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide
CID 29138718
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622225
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44935045
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 44917623
4-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998831
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide
CID 43998812
4-cyano-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583427

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The IUPAC name of 4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (CID 16823589) is 4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The canonical SMILES for 4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is Cc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)sc2c1.Cl.
What is the InChIKey of 4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The InChIKey is MEROMWMVPPXSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S.ClH/c1-16-2-7-19-20(14-16)29-22(24-19)26(9-8-25-10-12-28-13-11-25)21(27)18-5-3-17(15-23)4-6-18;/h2-7,14H,8-13H2,1H3;1H.
What are the key properties of 4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride has a molecular weight of 442.97 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 16823589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).