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

C21H23ClN4OS2 — CID 24892653

IUPACN-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride
SMILESCCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4ncsc4c3)sc2c1.Cl
InChIInChI=1S/C21H22N4OS2.ClH/c1-4-14-5-7-17-19(11-14)28-21(23-17)25(10-9-24(2)3)20(26)15-6-8-16-18(12-15)27-13-22-16;/h5-8,11-13H,4,9-10H2,1-3H3;1H
InChIKeyBVWRXWXOPAKMCL-UHFFFAOYSA-N
MW447.03 g/mol
LogP5.10
Rot. Bonds6

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

N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride (PubChem CID 24892653) has the molecular formula C21H23ClN4OS2 and a molecular weight of 447.03 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride
PubChem CID24892653
Molecular FormulaC21H23ClN4OS2
Molecular Weight447.03 g/mol
Exact Mass446.10
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride
SMILESCCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4ncsc4c3)sc2c1.Cl
InChIInChI=1S/C21H22N4OS2.ClH/c1-4-14-5-7-17-19(11-14)28-21(23-17)25(10-9-24(2)3)20(26)15-6-8-16-18(12-15)27-13-22-16;/h5-8,11-13H,4,9-10H2,1-3H3;1H
InChIKeyBVWRXWXOPAKMCL-UHFFFAOYSA-N
XLogP5.10
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.03
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018572
N-(5-methyl-1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 2089599
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 2089669
1-[4-(6-Ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7538944
(E)-N-(2-(dimethylamino)ethyl)-N-(6-ethylbenzo[d]thiazol-2-yl)-3-(thiophen-2-yl)acrylamide hydrochloride
CID 24761833
(E)-N-(2-(diethylamino)ethyl)-N-(6-methylbenzo[d]thiazol-2-yl)-3-(thiophen-2-yl)acrylamide hydrochloride
CID 24761872
2-Amino-benzothiazole-6-carboxylic acid (3-methyl-pyridin-2-yl)-amide
CID 652148
N-[6-(piperidin-1-ylcarbonyl)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 1160385
N-(1,3-benzothiazol-2-yl)-N-methylbenzamide
CID 646668
N-(6-methyl-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 2444453
N-(5-Cyclobutyl-thiazol-2-yl)-2-(2-methyl-benzothiazol-6-yl)-acetamide
CID 10132219
2-(4-methylphenyl)-N~7~-propylimidazo[2,1-b][1,3]benzothiazole-7-carboxamide
CID 16018305

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride (CID 24892653) is N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride is CCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4ncsc4c3)sc2c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride?
The InChIKey is BVWRXWXOPAKMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS2.ClH/c1-4-14-5-7-17-19(11-14)28-21(23-17)25(10-9-24(2)3)20(26)15-6-8-16-18(12-15)27-13-22-16;/h5-8,11-13H,4,9-10H2,1-3H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride has a molecular weight of 447.03 g/mol, XLogP of 5.10, 6 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-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride is sourced from PubChem (CID 24892653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).