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

C20H22Cl3N3OS — CID 44926207

IUPAC3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cccc(Cl)c1)c1nc2c(Cl)cccc2s1.Cl
InChIInChI=1S/C20H21Cl2N3OS.ClH/c1-3-24(4-2)11-12-25(19(26)14-7-5-8-15(21)13-14)20-23-18-16(22)9-6-10-17(18)27-20;/h5-10,13H,3-4,11-12H2,1-2H3;1H
InChIKeyWRLGJIVEGXWZIP-UHFFFAOYSA-N
MW458.84 g/mol
LogP6.01
Rot. Bonds7

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

3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride (PubChem CID 44926207) has the molecular formula C20H22Cl3N3OS and a molecular weight of 458.84 g/mol. Its IUPAC name is 3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
PubChem CID44926207
Molecular FormulaC20H22Cl3N3OS
Molecular Weight458.84 g/mol
Exact Mass457.05
IUPAC Name3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cccc(Cl)c1)c1nc2c(Cl)cccc2s1.Cl
InChIInChI=1S/C20H21Cl2N3OS.ClH/c1-3-24(4-2)11-12-25(19(26)14-7-5-8-15(21)13-14)20-23-18-16(22)9-6-10-17(18)27-20;/h5-10,13H,3-4,11-12H2,1-2H3;1H
InChIKeyWRLGJIVEGXWZIP-UHFFFAOYSA-N
XLogP6.01
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.84
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 41345670
3-chloro-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7511634
3-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925874
4-benzoyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926222
3-butoxy-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43959863
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4,5-triethoxybenzamide;hydrochloride
CID 44926294
3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925645
3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923933
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-methylbenzamide
CID 7511707
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 44926235
2,4-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925779
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926240

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride?
The IUPAC name of 3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride (CID 44926207) is 3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride.
What is the SMILES notation for 3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride?
The canonical SMILES for 3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1cccc(Cl)c1)c1nc2c(Cl)cccc2s1.Cl.
What is the InChIKey of 3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride?
The InChIKey is WRLGJIVEGXWZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3OS.ClH/c1-3-24(4-2)11-12-25(19(26)14-7-5-8-15(21)13-14)20-23-18-16(22)9-6-10-17(18)27-20;/h5-10,13H,3-4,11-12H2,1-2H3;1H.
What are the key properties of 3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride?
3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride has a molecular weight of 458.84 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 44926207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).