4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C20H21ClN4O3S2 — CID 18589749

IUPAC4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2ccc(S(C)(=O)=O)cc2s1.Cl
InChIInChI=1S/C20H20N4O3S2.ClH/c1-23(2)10-11-24(19(25)15-6-4-14(13-21)5-7-15)20-22-17-9-8-16(29(3,26)27)12-18(17)28-20;/h4-9,12H,10-11H2,1-3H3;1H
InChIKeyFHRBXNFGVDKSFM-UHFFFAOYSA-N
MW465.00 g/mol
LogP3.20
Rot. Bonds6

About 4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 18589749) has the molecular formula C20H21ClN4O3S2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID18589749
Molecular FormulaC20H21ClN4O3S2
Molecular Weight465.00 g/mol
Exact Mass464.07
IUPAC Name4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2ccc(S(C)(=O)=O)cc2s1.Cl
InChIInChI=1S/C20H20N4O3S2.ClH/c1-23(2)10-11-24(19(25)15-6-4-14(13-21)5-7-15)20-22-17-9-8-16(29(3,26)27)12-18(17)28-20;/h4-9,12H,10-11H2,1-3H3;1H
InChIKeyFHRBXNFGVDKSFM-UHFFFAOYSA-N
XLogP3.20
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947678
N-[2-(dimethylamino)ethyl]-4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947669
N-(6-chloro-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 16799056
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44947631
N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947691
N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947641
N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928104
N-[3-(dimethylamino)propyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16799965
5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 18589753
N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947205
4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923348
N-[2-(dimethylamino)ethyl]-2-(4-ethylsulfonylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44947742

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of 4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 18589749) is 4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for 4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2ccc(S(C)(=O)=O)cc2s1.Cl.
What is the InChIKey of 4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is FHRBXNFGVDKSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2.ClH/c1-23(2)10-11-24(19(25)15-6-4-14(13-21)5-7-15)20-22-17-9-8-16(29(3,26)27)12-18(17)28-20;/h4-9,12H,10-11H2,1-3H3;1H.
What are the key properties of 4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 465.00 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 18589749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).