N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride

C20H21ClN4OS2 — CID 16834558

IUPACN-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride
SMILESCc1cccc2sc(N(CCN(C)C)C(=O)c3ccc4ncsc4c3)nc12.Cl
InChIInChI=1S/C20H20N4OS2.ClH/c1-13-5-4-6-16-18(13)22-20(27-16)24(10-9-23(2)3)19(25)14-7-8-15-17(11-14)26-12-21-15;/h4-8,11-12H,9-10H2,1-3H3;1H
InChIKeyLMZPHRNUAUPSFR-UHFFFAOYSA-N
MW433.00 g/mol
LogP4.84
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride (PubChem CID 16834558) has the molecular formula C20H21ClN4OS2 and a molecular weight of 433.00 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride
PubChem CID16834558
Molecular FormulaC20H21ClN4OS2
Molecular Weight433.00 g/mol
Exact Mass432.08
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride
SMILESCc1cccc2sc(N(CCN(C)C)C(=O)c3ccc4ncsc4c3)nc12.Cl
InChIInChI=1S/C20H20N4OS2.ClH/c1-13-5-4-6-16-18(13)22-20(27-16)24(10-9-23(2)3)19(25)14-7-8-15-17(11-14)26-12-21-15;/h4-8,11-12H,9-10H2,1-3H3;1H
InChIKeyLMZPHRNUAUPSFR-UHFFFAOYSA-N
XLogP4.84
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.00
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 7507304
4-(dimethylamino)-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7489824
N-[3-(dimethylamino)propyl]-3,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16808731
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
CID 43959177
N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928136
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride
CID 44923588
methyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride
CID 44923575
N-[2-(dimethylamino)ethyl]-3,5-dimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507787
4-(diethylamino)-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930220
5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 16808333
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-6-carboxamide
CID 16799066
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 44923763

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride (CID 16834558) is N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride is Cc1cccc2sc(N(CCN(C)C)C(=O)c3ccc4ncsc4c3)nc12.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride?
The InChIKey is LMZPHRNUAUPSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS2.ClH/c1-13-5-4-6-16-18(13)22-20(27-16)24(10-9-23(2)3)19(25)14-7-8-15-17(11-14)26-12-21-15;/h4-8,11-12H,9-10H2,1-3H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride has a molecular weight of 433.00 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride is sourced from PubChem (CID 16834558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).