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

C21H21Cl2N3O2S2 — CID 44922966

IUPAC3-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCOc1ccc2nc(N(CCN(C)C)C(=O)c3sc4ccccc4c3Cl)sc2c1.Cl
InChIInChI=1S/C21H20ClN3O2S2.ClH/c1-24(2)10-11-25(21-23-15-9-8-13(27-3)12-17(15)29-21)20(26)19-18(22)14-6-4-5-7-16(14)28-19;/h4-9,12H,10-11H2,1-3H3;1H
InChIKeyWMXIKRDICSSPTG-UHFFFAOYSA-N
MW482.46 g/mol
LogP5.80
Rot. Bonds6

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

3-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 44922966) has the molecular formula C21H21Cl2N3O2S2 and a molecular weight of 482.46 g/mol. Its IUPAC name is 3-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
PubChem CID44922966
Molecular FormulaC21H21Cl2N3O2S2
Molecular Weight482.46 g/mol
Exact Mass481.05
IUPAC Name3-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCOc1ccc2nc(N(CCN(C)C)C(=O)c3sc4ccccc4c3Cl)sc2c1.Cl
InChIInChI=1S/C21H20ClN3O2S2.ClH/c1-24(2)10-11-25(21-23-15-9-8-13(27-3)12-17(15)29-21)20(26)19-18(22)14-6-4-5-7-16(14)28-19;/h4-9,12H,10-11H2,1-3H3;1H
InChIKeyWMXIKRDICSSPTG-UHFFFAOYSA-N
XLogP5.80
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 44922652
3-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide chloride
CID 53347225
3-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 44924054
3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 41344103
5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 18563726
3-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 43965432
N-[2-(dimethylamino)ethyl]-2-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507384
N-[2-(dimethylamino)ethyl]-2,6-difluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922999
N-[2-(dimethylamino)ethyl]-2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507382
3-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 44931384
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride
CID 44922996
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 7507317

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride?
The IUPAC name of 3-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride (CID 44922966) is 3-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 3-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride is COc1ccc2nc(N(CCN(C)C)C(=O)c3sc4ccccc4c3Cl)sc2c1.Cl.
What is the InChIKey of 3-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride?
The InChIKey is WMXIKRDICSSPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S2.ClH/c1-24(2)10-11-25(21-23-15-9-8-13(27-3)12-17(15)29-21)20(26)19-18(22)14-6-4-5-7-16(14)28-19;/h4-9,12H,10-11H2,1-3H3;1H.
What are the key properties of 3-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride?
3-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 482.46 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44922966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).