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

C22H28BrClN4OS — CID 44923398

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
SMILESCCN(CC)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(Br)cc3s2)cc1.Cl
InChIInChI=1S/C22H27BrN4OS.ClH/c1-5-26(6-2)18-10-7-16(8-11-18)21(28)27(14-13-25(3)4)22-24-19-12-9-17(23)15-20(19)29-22;/h7-12,15H,5-6,13-14H2,1-4H3;1H
InChIKeyUBOPTJSPYWODTQ-UHFFFAOYSA-N
MW511.92 g/mol
LogP5.54
Rot. Bonds8

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

N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (PubChem CID 44923398) has the molecular formula C22H28BrClN4OS and a molecular weight of 511.92 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
PubChem CID44923398
Molecular FormulaC22H28BrClN4OS
Molecular Weight511.92 g/mol
Exact Mass510.09
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
SMILESCCN(CC)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(Br)cc3s2)cc1.Cl
InChIInChI=1S/C22H27BrN4OS.ClH/c1-5-26(6-2)18-10-7-16(8-11-18)21(28)27(14-13-25(3)4)22-24-19-12-9-17(23)15-20(19)29-22;/h7-12,15H,5-6,13-14H2,1-4H3;1H
InChIKeyUBOPTJSPYWODTQ-UHFFFAOYSA-N
XLogP5.54
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.92
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide
CID 43959537
4-(diethylamino)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929621
N-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923336
4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 16808696
N-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923323
4-(diethylamino)-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7489890
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide;hydrochloride
CID 44923397
4-(diethylamino)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41344879
3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928646
4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41016467
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylbenzamide;hydrochloride
CID 44923384
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-propan-2-yloxybenzamide;hydrochloride
CID 44930035

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (CID 44923398) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is CCN(CC)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(Br)cc3s2)cc1.Cl.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
The InChIKey is UBOPTJSPYWODTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4OS.ClH/c1-5-26(6-2)18-10-7-16(8-11-18)21(28)27(14-13-25(3)4)22-24-19-12-9-17(23)15-20(19)29-22;/h7-12,15H,5-6,13-14H2,1-4H3;1H.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride has a molecular weight of 511.92 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 44923398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).