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

C21H23ClN4OS — CID 44922735

IUPACN-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2ccccc2s1.Cl
InChIInChI=1S/C21H22N4OS.ClH/c1-3-24(4-2)13-14-25(20(26)17-11-9-16(15-22)10-12-17)21-23-18-7-5-6-8-19(18)27-21;/h5-12H,3-4,13-14H2,1-2H3;1H
InChIKeyBEUFHENVSYMVAE-UHFFFAOYSA-N
MW414.96 g/mol
LogP4.58
Rot. Bonds7

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

N-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide;hydrochloride (PubChem CID 44922735) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
PubChem CID44922735
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2ccccc2s1.Cl
InChIInChI=1S/C21H22N4OS.ClH/c1-3-24(4-2)13-14-25(20(26)17-11-9-16(15-22)10-12-17)21-23-18-7-5-6-8-19(18)27-21;/h5-12H,3-4,13-14H2,1-2H3;1H
InChIKeyBEUFHENVSYMVAE-UHFFFAOYSA-N
XLogP4.58
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide
CID 7577360
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride
CID 44927861
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]naphthalene-2-carboxamide
CID 41026972
4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946919
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)benzamide;hydrochloride
CID 44922718
4-cyano-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16798981
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-6-carboxamide
CID 43961766
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993650
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-fluorobenzamide
CID 7294738
N-(1,3-benzothiazol-2-yl)-4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922796
4-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 41003908
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922743

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide;hydrochloride?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide;hydrochloride (CID 44922735) is N-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide;hydrochloride.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide;hydrochloride?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2ccccc2s1.Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide;hydrochloride?
The InChIKey is BEUFHENVSYMVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS.ClH/c1-3-24(4-2)13-14-25(20(26)17-11-9-16(15-22)10-12-17)21-23-18-7-5-6-8-19(18)27-21;/h5-12H,3-4,13-14H2,1-2H3;1H.
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide;hydrochloride?
N-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide;hydrochloride has a molecular weight of 414.96 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 44922735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).