N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(1H-indol-3-yl)butanamide

C23H26N4OS — CID 8001336

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(1H-indol-3-yl)butanamide
SMILESCSCC[C@H](NC(=O)CCCc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H26N4OS/c1-29-14-13-21(23-26-19-10-4-5-11-20(19)27-23)25-22(28)12-6-7-16-15-24-18-9-3-2-8-17(16)18/h2-5,8-11,15,21,24H,6-7,12-14H2,1H3,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKeyWAEYWHRYYLYFOM-NRFANRHFSA-N
MW406.56 g/mol
LogP4.98
Rot. Bonds9

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(1H-indol-3-yl)butanamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(1H-indol-3-yl)butanamide (PubChem CID 8001336) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(1H-indol-3-yl)butanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(1H-indol-3-yl)butanamide
PubChem CID8001336
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(1H-indol-3-yl)butanamide
SMILESCSCC[C@H](NC(=O)CCCc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H26N4OS/c1-29-14-13-21(23-26-19-10-4-5-11-20(19)27-23)25-22(28)12-6-7-16-15-24-18-9-3-2-8-17(16)18/h2-5,8-11,15,21,24H,6-7,12-14H2,1H3,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKeyWAEYWHRYYLYFOM-NRFANRHFSA-N
XLogP4.98
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1H-indol-3-yl)acetamide
CID 2124947
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(methylamino)butanamide;dihydrochloride
CID 119855271
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2,5-dimethylpyrrol-1-yl)butanamide
CID 110204544
3-acetamido-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 4878970
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethylphenyl)acetamide
CID 4807149
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide
CID 42908100
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34038641
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 27260273
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 34038465

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(1H-indol-3-yl)butanamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(1H-indol-3-yl)butanamide (CID 8001336) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(1H-indol-3-yl)butanamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(1H-indol-3-yl)butanamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(1H-indol-3-yl)butanamide is CSCC[C@H](NC(=O)CCCc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(1H-indol-3-yl)butanamide?
The InChIKey is WAEYWHRYYLYFOM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-29-14-13-21(23-26-19-10-4-5-11-20(19)27-23)25-22(28)12-6-7-16-15-24-18-9-3-2-8-17(16)18/h2-5,8-11,15,21,24H,6-7,12-14H2,1H3,(H,25,28)(H,26,27)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(1H-indol-3-yl)butanamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(1H-indol-3-yl)butanamide has a molecular weight of 406.56 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(1H-indol-3-yl)butanamide is sourced from PubChem (CID 8001336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).