(2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-4-methylsulfanylbutanamide

C19H22N4OS — CID 119310153

IUPAC(2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C19H22N4OS/c1-25-11-10-16(20)19(24)21-12-14-6-8-15(9-7-14)23-13-22-17-4-2-3-5-18(17)23/h2-9,13,16H,10-12,20H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyNARBBBYQQNCIQX-INIZCTEOSA-N
MW354.48 g/mol
LogP2.72
Rot. Bonds7

About (2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-4-methylsulfanylbutanamide (PubChem CID 119310153) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-4-methylsulfanylbutanamide
PubChem CID119310153
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name(2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C19H22N4OS/c1-25-11-10-16(20)19(24)21-12-14-6-8-15(9-7-14)23-13-22-17-4-2-3-5-18(17)23/h2-9,13,16H,10-12,20H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyNARBBBYQQNCIQX-INIZCTEOSA-N
XLogP2.72
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119760560
(2R)-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 52535721
(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide
CID 23598003
1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(2-hydroxyphenyl)urea
CID 169434130
7-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]heptanamide
CID 119760545
(2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
CID 119838437
4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide
CID 61250668
(2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 104906766
3-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 49133984
4-(acetamidomethyl)-N-[4-(benzimidazol-1-yl)phenyl]benzamide
CID 39964592
(2S)-2-amino-N-[4-(benzimidazol-1-yl)phenyl]-4-methylpentanamide
CID 119834374
(2R)-2-amino-N-(furan-3-ylmethyl)-4-methylsulfanylbutanamide
CID 104909117

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-4-methylsulfanylbutanamide (CID 119310153) is (2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCc1ccc(-n2cnc3ccccc32)cc1.
What is the InChIKey of (2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-4-methylsulfanylbutanamide?
The InChIKey is NARBBBYQQNCIQX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-25-11-10-16(20)19(24)21-12-14-6-8-15(9-7-14)23-13-22-17-4-2-3-5-18(17)23/h2-9,13,16H,10-12,20H2,1H3,(H,21,24)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-4-methylsulfanylbutanamide has a molecular weight of 354.48 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119310153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).