3-(4-chlorophenyl)sulfanyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)propanamide;hydrochloride

C24H26Cl2N4OS2 — CID 44908696

IUPAC3-(4-chlorophenyl)sulfanyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)propanamide;hydrochloride
SMILESCCc1cccc2sc(N(CCCn3ccnc3)C(=O)CCSc3ccc(Cl)cc3)nc12.Cl
InChIInChI=1S/C24H25ClN4OS2.ClH/c1-2-18-5-3-6-21-23(18)27-24(32-21)29(14-4-13-28-15-12-26-17-28)22(30)11-16-31-20-9-7-19(25)8-10-20;/h3,5-10,12,15,17H,2,4,11,13-14,16H2,1H3;1H
InChIKeyLPPNUDFXIGPLIN-UHFFFAOYSA-N
MW521.54 g/mol
LogP6.74
Rot. Bonds10

About 3-(4-chlorophenyl)sulfanyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)propanamide;hydrochloride

3-(4-chlorophenyl)sulfanyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)propanamide;hydrochloride (PubChem CID 44908696) has the molecular formula C24H26Cl2N4OS2 and a molecular weight of 521.54 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)propanamide;hydrochloride
PubChem CID44908696
Molecular FormulaC24H26Cl2N4OS2
Molecular Weight521.54 g/mol
Exact Mass520.09
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)propanamide;hydrochloride
SMILESCCc1cccc2sc(N(CCCn3ccnc3)C(=O)CCSc3ccc(Cl)cc3)nc12.Cl
InChIInChI=1S/C24H25ClN4OS2.ClH/c1-2-18-5-3-6-21-23(18)27-24(32-21)29(14-4-13-28-15-12-26-17-28)22(30)11-16-31-20-9-7-19(25)8-10-20;/h3,5-10,12,15,17H,2,4,11,13-14,16H2,1H3;1H
InChIKeyLPPNUDFXIGPLIN-UHFFFAOYSA-N
XLogP6.74
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)propanamide;hydrochloride?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)propanamide;hydrochloride (CID 44908696) is 3-(4-chlorophenyl)sulfanyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)propanamide;hydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)propanamide;hydrochloride is CCc1cccc2sc(N(CCCn3ccnc3)C(=O)CCSc3ccc(Cl)cc3)nc12.Cl.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)propanamide;hydrochloride?
The InChIKey is LPPNUDFXIGPLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4OS2.ClH/c1-2-18-5-3-6-21-23(18)27-24(32-21)29(14-4-13-28-15-12-26-17-28)22(30)11-16-31-20-9-7-19(25)8-10-20;/h3,5-10,12,15,17H,2,4,11,13-14,16H2,1H3;1H.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)propanamide;hydrochloride?
3-(4-chlorophenyl)sulfanyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)propanamide;hydrochloride has a molecular weight of 521.54 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)propanamide;hydrochloride is sourced from PubChem (CID 44908696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).