N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride

C23H30ClN3OS2 — CID 44928466

IUPACN-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(SC)cc1)c1nc2c(C)ccc(C)c2s1.Cl
InChIInChI=1S/C23H29N3OS2.ClH/c1-6-25(7-2)14-15-26(22(27)18-10-12-19(28-5)13-11-18)23-24-20-16(3)8-9-17(4)21(20)29-23;/h8-13H,6-7,14-15H2,1-5H3;1H
InChIKeyVAQXQDSSADHZGN-UHFFFAOYSA-N
MW464.10 g/mol
LogP6.05
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride (PubChem CID 44928466) has the molecular formula C23H30ClN3OS2 and a molecular weight of 464.10 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
PubChem CID44928466
Molecular FormulaC23H30ClN3OS2
Molecular Weight464.10 g/mol
Exact Mass463.15
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(SC)cc1)c1nc2c(C)ccc(C)c2s1.Cl
InChIInChI=1S/C23H29N3OS2.ClH/c1-6-25(7-2)14-15-26(22(27)18-10-12-19(28-5)13-11-18)23-24-20-16(3)8-9-17(4)21(20)29-23;/h8-13H,6-7,14-15H2,1-5H3;1H
InChIKeyVAQXQDSSADHZGN-UHFFFAOYSA-N
XLogP6.05
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.10
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41046549
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44928155
N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44932136
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide
CID 41046545
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfanylbenzamide
CID 43962826
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride
CID 44927068
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959287
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44927894
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
CID 44928598
N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
CID 44932137
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072760
4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41346465

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride (CID 44928466) is N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(SC)cc1)c1nc2c(C)ccc(C)c2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride?
The InChIKey is VAQXQDSSADHZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS2.ClH/c1-6-25(7-2)14-15-26(22(27)18-10-12-19(28-5)13-11-18)23-24-20-16(3)8-9-17(4)21(20)29-23;/h8-13H,6-7,14-15H2,1-5H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride has a molecular weight of 464.10 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 44928466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).