N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride

C22H28ClN3OS2 — CID 44932092

IUPACN-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride
SMILESCSc1ccccc1C(=O)N(CCCN(C)C)c1nc2cc(C)cc(C)c2s1.Cl
InChIInChI=1S/C22H27N3OS2.ClH/c1-15-13-16(2)20-18(14-15)23-22(28-20)25(12-8-11-24(3)4)21(26)17-9-6-7-10-19(17)27-5;/h6-7,9-10,13-14H,8,11-12H2,1-5H3;1H
InChIKeySEBYJGZBWCGQQY-UHFFFAOYSA-N
MW450.07 g/mol
LogP5.66
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride (PubChem CID 44932092) has the molecular formula C22H28ClN3OS2 and a molecular weight of 450.07 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride
PubChem CID44932092
Molecular FormulaC22H28ClN3OS2
Molecular Weight450.07 g/mol
Exact Mass449.14
IUPAC NameN-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride
SMILESCSc1ccccc1C(=O)N(CCCN(C)C)c1nc2cc(C)cc(C)c2s1.Cl
InChIInChI=1S/C22H27N3OS2.ClH/c1-15-13-16(2)20-18(14-15)23-22(28-20)25(12-8-11-24(3)4)21(26)17-9-6-7-10-19(17)27-5;/h6-7,9-10,13-14H,8,11-12H2,1-5H3;1H
InChIKeySEBYJGZBWCGQQY-UHFFFAOYSA-N
XLogP5.66
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.07
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44931140
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 41046342
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 41348414
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41046350
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 43964268
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 18564032
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfanylbenzamide
CID 41046700
4-(dimethylamino)-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 7489912
3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium
CID 7512818
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)acetamide
CID 41099730
N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide;hydrochloride
CID 44932113
4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924592

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride (CID 44932092) is N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride is CSc1ccccc1C(=O)N(CCCN(C)C)c1nc2cc(C)cc(C)c2s1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride?
The InChIKey is SEBYJGZBWCGQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS2.ClH/c1-15-13-16(2)20-18(14-15)23-22(28-20)25(12-8-11-24(3)4)21(26)17-9-6-7-10-19(17)27-5;/h6-7,9-10,13-14H,8,11-12H2,1-5H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride has a molecular weight of 450.07 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 44932092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).