N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride

C24H32ClN3OS3 — CID 44947446

IUPACN-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCCSc1ccccc1)c1nc2ccc(SC)cc2s1.Cl
InChIInChI=1S/C24H31N3OS3.ClH/c1-4-26(5-2)15-16-27(23(28)12-9-17-30-19-10-7-6-8-11-19)24-25-21-14-13-20(29-3)18-22(21)31-24;/h6-8,10-11,13-14,18H,4-5,9,12,15-17H2,1-3H3;1H
InChIKeyHUHIHJIILYPXDK-UHFFFAOYSA-N
MW510.19 g/mol
LogP6.69
Rot. Bonds12

About N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride (PubChem CID 44947446) has the molecular formula C24H32ClN3OS3 and a molecular weight of 510.19 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride
PubChem CID44947446
Molecular FormulaC24H32ClN3OS3
Molecular Weight510.19 g/mol
Exact Mass509.14
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCCSc1ccccc1)c1nc2ccc(SC)cc2s1.Cl
InChIInChI=1S/C24H31N3OS3.ClH/c1-4-26(5-2)15-16-27(23(28)12-9-17-30-19-10-7-6-8-11-19)24-25-21-14-13-20(29-3)18-22(21)31-24;/h6-8,10-11,13-14,18H,4-5,9,12,15-17H2,1-3H3;1H
InChIKeyHUHIHJIILYPXDK-UHFFFAOYSA-N
XLogP6.69
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.19
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(diethylamino)ethyl]-4-(4-methoxyphenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44937615
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44947419
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927575
N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44937537
N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride
CID 44947463
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride
CID 44937441
2-chloro-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947327
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide
CID 41085454
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927588
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 41346001
N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 74769059
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylsulfanylpropanamide
CID 29278429

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride (CID 44947446) is N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride is CCN(CC)CCN(C(=O)CCCSc1ccccc1)c1nc2ccc(SC)cc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride?
The InChIKey is HUHIHJIILYPXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS3.ClH/c1-4-26(5-2)15-16-27(23(28)12-9-17-30-19-10-7-6-8-11-19)24-25-21-14-13-20(29-3)18-22(21)31-24;/h6-8,10-11,13-14,18H,4-5,9,12,15-17H2,1-3H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride has a molecular weight of 510.19 g/mol, XLogP of 6.69, 12 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)-4-phenylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 44947446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).