N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfanylphenyl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride

C25H29ClN4OS2 — CID 44908714

IUPACN-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfanylphenyl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
SMILESCCSc1ccc(CC(=O)N(CCCn2ccnc2)c2nc3c(CC)cccc3s2)cc1.Cl
InChIInChI=1S/C25H28N4OS2.ClH/c1-3-20-7-5-8-22-24(20)27-25(32-22)29(15-6-14-28-16-13-26-18-28)23(30)17-19-9-11-21(12-10-19)31-4-2;/h5,7-13,16,18H,3-4,6,14-15,17H2,1-2H3;1H
InChIKeyCFHLIINILCEICK-UHFFFAOYSA-N
MW501.12 g/mol
LogP6.26
Rot. Bonds10

About N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfanylphenyl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride

N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfanylphenyl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride (PubChem CID 44908714) has the molecular formula C25H29ClN4OS2 and a molecular weight of 501.12 g/mol. Its IUPAC name is N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfanylphenyl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfanylphenyl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
PubChem CID44908714
Molecular FormulaC25H29ClN4OS2
Molecular Weight501.12 g/mol
Exact Mass500.15
IUPAC NameN-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfanylphenyl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
SMILESCCSc1ccc(CC(=O)N(CCCn2ccnc2)c2nc3c(CC)cccc3s2)cc1.Cl
InChIInChI=1S/C25H28N4OS2.ClH/c1-3-20-7-5-8-22-24(20)27-25(32-22)29(15-6-14-28-16-13-26-18-28)23(30)17-19-9-11-21(12-10-19)31-4-2;/h5,7-13,16,18H,3-4,6,14-15,17H2,1-2H3;1H
InChIKeyCFHLIINILCEICK-UHFFFAOYSA-N
XLogP6.26
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.12
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)propanamide;hydrochloride
CID 44908696
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfanylphenyl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
CID 44909197
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylacetamide
CID 16824153
3-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44908611
2-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44908610
N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44908628
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide
CID 43962792
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 44909900
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride
CID 121055319
N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44931756
N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44931753
N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide;hydrochloride
CID 44908599

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfanylphenyl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride?
The IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfanylphenyl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride (CID 44908714) is N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfanylphenyl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfanylphenyl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfanylphenyl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride is CCSc1ccc(CC(=O)N(CCCn2ccnc2)c2nc3c(CC)cccc3s2)cc1.Cl.
What is the InChIKey of N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfanylphenyl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride?
The InChIKey is CFHLIINILCEICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4OS2.ClH/c1-3-20-7-5-8-22-24(20)27-25(32-22)29(15-6-14-28-16-13-26-18-28)23(30)17-19-9-11-21(12-10-19)31-4-2;/h5,7-13,16,18H,3-4,6,14-15,17H2,1-2H3;1H.
What are the key properties of N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfanylphenyl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride?
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfanylphenyl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride has a molecular weight of 501.12 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfanylphenyl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 44908714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).