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

C22H25ClN4O3S2 — CID 44946919

IUPAC4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2c(S(C)(=O)=O)cccc2s1.Cl
InChIInChI=1S/C22H24N4O3S2.ClH/c1-4-25(5-2)13-14-26(21(27)17-11-9-16(15-23)10-12-17)22-24-20-18(30-22)7-6-8-19(20)31(3,28)29;/h6-12H,4-5,13-14H2,1-3H3;1H
InChIKeyXCIXODVGZNXHEO-UHFFFAOYSA-N
MW493.05 g/mol
LogP3.98
Rot. Bonds8

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

4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44946919) has the molecular formula C22H25ClN4O3S2 and a molecular weight of 493.05 g/mol. Its IUPAC name is 4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44946919
Molecular FormulaC22H25ClN4O3S2
Molecular Weight493.05 g/mol
Exact Mass492.11
IUPAC Name4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2c(S(C)(=O)=O)cccc2s1.Cl
InChIInChI=1S/C22H24N4O3S2.ClH/c1-4-25(5-2)13-14-26(21(27)17-11-9-16(15-23)10-12-17)22-24-20-18(30-22)7-6-8-19(20)31(3,28)29;/h6-12H,4-5,13-14H2,1-3H3;1H
InChIKeyXCIXODVGZNXHEO-UHFFFAOYSA-N
XLogP3.98
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.05
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(diethylamino)ethyl]-3,4-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946931
4-cyano-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16798981
N-[2-(diethylamino)ethyl]-3,4-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946922
N-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922735
N-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide
CID 7577360
N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946911
N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 44946926
N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44946915
N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946756
4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946765
N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 8702817
4-cyano-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16808349

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of 4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44946919) is 4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for 4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2c(S(C)(=O)=O)cccc2s1.Cl.
What is the InChIKey of 4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is XCIXODVGZNXHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2.ClH/c1-4-25(5-2)13-14-26(21(27)17-11-9-16(15-23)10-12-17)22-24-20-18(30-22)7-6-8-19(20)31(3,28)29;/h6-12H,4-5,13-14H2,1-3H3;1H.
What are the key properties of 4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 493.05 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44946919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).