N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride

C19H24ClN3OS3 — CID 44947342

IUPACN-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cccs1)c1nc2ccc(SC)cc2s1.Cl
InChIInChI=1S/C19H23N3OS3.ClH/c1-4-21(5-2)10-11-22(18(23)16-7-6-12-25-16)19-20-15-9-8-14(24-3)13-17(15)26-19;/h6-9,12-13H,4-5,10-11H2,1-3H3;1H
InChIKeyZYSSXCUENXXCTL-UHFFFAOYSA-N
MW442.08 g/mol
LogP5.49
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride (PubChem CID 44947342) has the molecular formula C19H24ClN3OS3 and a molecular weight of 442.08 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
PubChem CID44947342
Molecular FormulaC19H24ClN3OS3
Molecular Weight442.08 g/mol
Exact Mass441.08
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cccs1)c1nc2ccc(SC)cc2s1.Cl
InChIInChI=1S/C19H23N3OS3.ClH/c1-4-21(5-2)10-11-22(18(23)16-7-6-12-25-16)19-20-15-9-8-14(24-3)13-17(15)26-19;/h6-9,12-13H,4-5,10-11H2,1-3H3;1H
InChIKeyZYSSXCUENXXCTL-UHFFFAOYSA-N
XLogP5.49
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.08
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947327
N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride
CID 44947463
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44927894
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44947419
N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44947440
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7507525
N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 74769059
N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride
CID 44947446
N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41045058
N-(1,3-benzothiazol-2-yl)-N-ethylthiophene-2-carboxamide
CID 43022086
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 41341244
2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44947373

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride (CID 44947342) is N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride is CCN(CC)CCN(C(=O)c1cccs1)c1nc2ccc(SC)cc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?
The InChIKey is ZYSSXCUENXXCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS3.ClH/c1-4-21(5-2)10-11-22(18(23)16-7-6-12-25-16)19-20-15-9-8-14(24-3)13-17(15)26-19;/h6-9,12-13H,4-5,10-11H2,1-3H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride has a molecular weight of 442.08 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44947342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).