(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide;dihydrochloride

C14H22Cl2N4OS — CID 119835102

IUPAC(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide;dihydrochloride
SMILESCSCC[C@H](N)C(=O)NCCc1nc2ccccc2[nH]1.Cl.Cl
InChIInChI=1S/C14H20N4OS.2ClH/c1-20-9-7-10(15)14(19)16-8-6-13-17-11-4-2-3-5-12(11)18-13;;/h2-5,10H,6-9,15H2,1H3,(H,16,19)(H,17,18);2*1H/t10-;;/m0../s1
InChIKeyGPXCIWGLOUREAB-XRIOVQLTSA-N
MW365.33 g/mol
LogP2.15
Rot. Bonds7

About (2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide;dihydrochloride

(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide;dihydrochloride (PubChem CID 119835102) has the molecular formula C14H22Cl2N4OS and a molecular weight of 365.33 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide;dihydrochloride
PubChem CID119835102
Molecular FormulaC14H22Cl2N4OS
Molecular Weight365.33 g/mol
Exact Mass364.09
IUPAC Name(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide;dihydrochloride
SMILESCSCC[C@H](N)C(=O)NCCc1nc2ccccc2[nH]1.Cl.Cl
InChIInChI=1S/C14H20N4OS.2ClH/c1-20-9-7-10(15)14(19)16-8-6-13-17-11-4-2-3-5-12(11)18-13;;/h2-5,10H,6-9,15H2,1H3,(H,16,19)(H,17,18);2*1H/t10-;;/m0../s1
InChIKeyGPXCIWGLOUREAB-XRIOVQLTSA-N
XLogP2.15
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 119835125
(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119835126
4-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]pentanamide;dihydrochloride
CID 120564313
N-[(2R)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 25405917
3-amino-N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylbutanamide;dihydrochloride
CID 120502679
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide
CID 110460612
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethylurea
CID 43224751
(2S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-4-methylsulfanylbutanamide
CID 125165861
2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(oxan-4-yl)acetamide
CID 120797230
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate
CID 110461546
4-amino-N-[3-(1H-benzimidazol-2-yl)propyl]pentanamide
CID 120564390

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide;dihydrochloride (CID 119835102) is (2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide;dihydrochloride is CSCC[C@H](N)C(=O)NCCc1nc2ccccc2[nH]1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide;dihydrochloride?
The InChIKey is GPXCIWGLOUREAB-XRIOVQLTSA-N. The full InChI is InChI=1S/C14H20N4OS.2ClH/c1-20-9-7-10(15)14(19)16-8-6-13-17-11-4-2-3-5-12(11)18-13;;/h2-5,10H,6-9,15H2,1H3,(H,16,19)(H,17,18);2*1H/t10-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide;dihydrochloride?
(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide;dihydrochloride has a molecular weight of 365.33 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide;dihydrochloride is sourced from PubChem (CID 119835102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).