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

C23H30ClN3OS2 — CID 44937443

IUPACN-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride
SMILESCCc1cccc2sc(N(CCN(C)C)C(=O)CCCSc3ccccc3)nc12.Cl
InChIInChI=1S/C23H29N3OS2.ClH/c1-4-18-10-8-13-20-22(18)24-23(29-20)26(16-15-25(2)3)21(27)14-9-17-28-19-11-6-5-7-12-19;/h5-8,10-13H,4,9,14-17H2,1-3H3;1H
InChIKeyMCCWZMUOBAWJSN-UHFFFAOYSA-N
MW464.10 g/mol
LogP5.75
Rot. Bonds10

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

N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride (PubChem CID 44937443) has the molecular formula C23H30ClN3OS2 and a molecular weight of 464.10 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride
PubChem CID44937443
Molecular FormulaC23H30ClN3OS2
Molecular Weight464.10 g/mol
Exact Mass463.15
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride
SMILESCCc1cccc2sc(N(CCN(C)C)C(=O)CCCSc3ccccc3)nc12.Cl
InChIInChI=1S/C23H29N3OS2.ClH/c1-4-18-10-8-13-20-22(18)24-23(29-20)26(16-15-25(2)3)21(27)14-9-17-28-19-11-6-5-7-12-19;/h5-8,10-13H,4,9,14-17H2,1-3H3;1H
InChIKeyMCCWZMUOBAWJSN-UHFFFAOYSA-N
XLogP5.75
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.10
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937542
N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44931756
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride
CID 44937441
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41085561
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44937642
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937551
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 41343811
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
CID 41086787
N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 7512310
N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320336
N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44931753
N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 41026276

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride (CID 44937443) is N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride is CCc1cccc2sc(N(CCN(C)C)C(=O)CCCSc3ccccc3)nc12.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride?
The InChIKey is MCCWZMUOBAWJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS2.ClH/c1-4-18-10-8-13-20-22(18)24-23(29-20)26(16-15-25(2)3)21(27)14-9-17-28-19-11-6-5-7-12-19;/h5-8,10-13H,4,9,14-17H2,1-3H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride has a molecular weight of 464.10 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 44937443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).