(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide;dihydrochloride

C19H24Cl2N4OS — CID 119687948

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NCCc1cccs1
InChIInChI=1S/C19H22N4OS.2ClH/c20-18(19(24)21-9-8-17-7-4-10-25-17)11-16-13-23(14-22-16)12-15-5-2-1-3-6-15;;/h1-7,10,13-14,18H,8-9,11-12,20H2,(H,21,24);2*1H/t18-;;/m0../s1
InChIKeyJFXCZXYQOXVQNM-NTEVMMBTSA-N
MW427.40 g/mol
LogP3.07
Rot. Bonds8

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide;dihydrochloride

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide;dihydrochloride (PubChem CID 119687948) has the molecular formula C19H24Cl2N4OS and a molecular weight of 427.40 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide;dihydrochloride
PubChem CID119687948
Molecular FormulaC19H24Cl2N4OS
Molecular Weight427.40 g/mol
Exact Mass426.10
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NCCc1cccs1
InChIInChI=1S/C19H22N4OS.2ClH/c20-18(19(24)21-9-8-17-7-4-10-25-17)11-16-13-23(14-22-16)12-15-5-2-1-3-6-15;;/h1-7,10,13-14,18H,8-9,11-12,20H2,(H,21,24);2*1H/t18-;;/m0../s1
InChIKeyJFXCZXYQOXVQNM-NTEVMMBTSA-N
XLogP3.07
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide
CID 11827812
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride
CID 119689840
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide
CID 119694927
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride
CID 119794372
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide
CID 119703884
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride
CID 119725748
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide
CID 119672782
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 119836676
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-4,4-dimethylpentyl)propanamide;dihydrochloride
CID 119793086
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide;dihydrochloride
CID 119798641
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-hydroxy-2-(2-methylphenyl)ethyl]propanamide;dihydrochloride
CID 119784456
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride
CID 119828483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide;dihydrochloride (CID 119687948) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide;dihydrochloride is Cl.Cl.N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NCCc1cccs1.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide;dihydrochloride?
The InChIKey is JFXCZXYQOXVQNM-NTEVMMBTSA-N. The full InChI is InChI=1S/C19H22N4OS.2ClH/c20-18(19(24)21-9-8-17-7-4-10-25-17)11-16-13-23(14-22-16)12-15-5-2-1-3-6-15;;/h1-7,10,13-14,18H,8-9,11-12,20H2,(H,21,24);2*1H/t18-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide;dihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide;dihydrochloride has a molecular weight of 427.40 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide;dihydrochloride is sourced from PubChem (CID 119687948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).