N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride

C22H28ClN3OS — CID 44932223

IUPACN-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride
SMILESCc1cccc(C(=O)N(CCCN(C)C)c2nc3cc(C)c(C)cc3s2)c1.Cl
InChIInChI=1S/C22H27N3OS.ClH/c1-15-8-6-9-18(12-15)21(26)25(11-7-10-24(4)5)22-23-19-13-16(2)17(3)14-20(19)27-22;/h6,8-9,12-14H,7,10-11H2,1-5H3;1H
InChIKeyJHJXBPJDMZQGGQ-UHFFFAOYSA-N
MW418.01 g/mol
LogP5.24
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride (PubChem CID 44932223) has the molecular formula C22H28ClN3OS and a molecular weight of 418.01 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride
PubChem CID44932223
Molecular FormulaC22H28ClN3OS
Molecular Weight418.01 g/mol
Exact Mass417.16
IUPAC NameN-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride
SMILESCc1cccc(C(=O)N(CCCN(C)C)c2nc3cc(C)c(C)cc3s2)c1.Cl
InChIInChI=1S/C22H27N3OS.ClH/c1-15-8-6-9-18(12-15)21(26)25(11-7-10-24(4)5)22-23-19-13-16(2)17(3)14-20(19)27-22;/h6,8-9,12-14H,7,10-11H2,1-5H3;1H
InChIKeyJHJXBPJDMZQGGQ-UHFFFAOYSA-N
XLogP5.24
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.01
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(dimethylamino)propyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16798992
N-[3-(dimethylamino)propyl]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7208561
3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928646
N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 7525204
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7525090
N-[3-(dimethylamino)propyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929609
N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7525208
N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 16808630
4-acetyl-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928657
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 7507317
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride
CID 44923029
4-(diethylamino)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929621

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride (CID 44932223) is N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride is Cc1cccc(C(=O)N(CCCN(C)C)c2nc3cc(C)c(C)cc3s2)c1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride?
The InChIKey is JHJXBPJDMZQGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS.ClH/c1-15-8-6-9-18(12-15)21(26)25(11-7-10-24(4)5)22-23-19-13-16(2)17(3)14-20(19)27-22;/h6,8-9,12-14H,7,10-11H2,1-5H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride has a molecular weight of 418.01 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride is sourced from PubChem (CID 44932223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).