N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride

C19H22ClN3OS2 — CID 44927848

IUPACN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride
SMILESCSc1ccc(C(=O)N(CCN(C)C)c2nc3ccccc3s2)cc1.Cl
InChIInChI=1S/C19H21N3OS2.ClH/c1-21(2)12-13-22(18(23)14-8-10-15(24-3)11-9-14)19-20-16-6-4-5-7-17(16)25-19;/h4-11H,12-13H2,1-3H3;1H
InChIKeyITTMRLATXMXNQA-UHFFFAOYSA-N
MW407.99 g/mol
LogP4.65
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride

N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride (PubChem CID 44927848) has the molecular formula C19H22ClN3OS2 and a molecular weight of 407.99 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride
PubChem CID44927848
Molecular FormulaC19H22ClN3OS2
Molecular Weight407.99 g/mol
Exact Mass407.09
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride
SMILESCSc1ccc(C(=O)N(CCN(C)C)c2nc3ccccc3s2)cc1.Cl
InChIInChI=1S/C19H21N3OS2.ClH/c1-21(2)12-13-22(18(23)14-8-10-15(24-3)11-9-14)19-20-16-6-4-5-7-17(16)25-19;/h4-11H,12-13H2,1-3H3;1H
InChIKeyITTMRLATXMXNQA-UHFFFAOYSA-N
XLogP4.65
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 44922628
4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947181
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide;hydrochloride
CID 44947314
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-dimethylbenzamide
CID 7577259
N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947205
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 44929489
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,6-difluorobenzamide
CID 6487729
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide
CID 7580125
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride
CID 18576513
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride
CID 44929116
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide
CID 7580318
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride
CID 44947241

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride (CID 44927848) is N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride is CSc1ccc(C(=O)N(CCN(C)C)c2nc3ccccc3s2)cc1.Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride?
The InChIKey is ITTMRLATXMXNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS2.ClH/c1-21(2)12-13-22(18(23)14-8-10-15(24-3)11-9-14)19-20-16-6-4-5-7-17(16)25-19;/h4-11H,12-13H2,1-3H3;1H.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride?
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride has a molecular weight of 407.99 g/mol, XLogP of 4.65, 6 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)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 44927848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).