(2S)-2-amino-N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide

C17H26N4OS — CID 46995178

IUPAC(2S)-2-amino-N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide
SMILESCCN(CCc1nc2ccc(C)cc2[nH]1)C(=O)[C@@H](N)CCSC
InChIInChI=1S/C17H26N4OS/c1-4-21(17(22)13(18)8-10-23-3)9-7-16-19-14-6-5-12(2)11-15(14)20-16/h5-6,11,13H,4,7-10,18H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyMLNVJPUQFACVFC-ZDUSSCGKSA-N
MW334.49 g/mol
LogP2.34
Rot. Bonds8

About (2S)-2-amino-N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide (PubChem CID 46995178) has the molecular formula C17H26N4OS and a molecular weight of 334.49 g/mol. Its IUPAC name is (2S)-2-amino-N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide
PubChem CID46995178
Molecular FormulaC17H26N4OS
Molecular Weight334.49 g/mol
Exact Mass334.18
IUPAC Name(2S)-2-amino-N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide
SMILESCCN(CCc1nc2ccc(C)cc2[nH]1)C(=O)[C@@H](N)CCSC
InChIInChI=1S/C17H26N4OS/c1-4-21(17(22)13(18)8-10-23-3)9-7-16-19-14-6-5-12(2)11-15(14)20-16/h5-6,11,13H,4,7-10,18H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyMLNVJPUQFACVFC-ZDUSSCGKSA-N
XLogP2.34
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxochromene-2-carboxamide
CID 46993360
N,N-dimethyl-2-(6-methyl-1H-benzimidazol-2-yl)ethanamine
CID 45040735
2-(2,4-dioxopyrimidin-1-yl)-N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]acetamide
CID 50970037
2-(2,5-dioxoimidazolidin-1-yl)-N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]acetamide
CID 91766350
N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-3-propyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 58074753
1-[4-[[ethyl-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]amino]methyl]phenyl]ethanone
CID 46996454
(3S)-N-ethyl-2-methyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95872570
(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide;dihydrochloride
CID 119835102
2-(6-methyl-1H-benzimidazol-2-yl)ethanamine;dihydrochloride
CID 19195701
N-ethyl-6-(2-hydroxyethyl)-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 50964140
N,N-diethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 891266
2-[2-(6-amino-1H-benzimidazol-2-yl)ethyl-ethylamino]acetamide
CID 103101302

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide (CID 46995178) is (2S)-2-amino-N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide is CCN(CCc1nc2ccc(C)cc2[nH]1)C(=O)[C@@H](N)CCSC.
What is the InChIKey of (2S)-2-amino-N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide?
The InChIKey is MLNVJPUQFACVFC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N4OS/c1-4-21(17(22)13(18)8-10-23-3)9-7-16-19-14-6-5-12(2)11-15(14)20-16/h5-6,11,13H,4,7-10,18H2,1-3H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide has a molecular weight of 334.49 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 46995178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).