N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide

C20H21N5O2S2 — CID 34037633

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCSCC[C@H](NC(=O)CCc1nc(-c2cccs2)no1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H21N5O2S2/c1-28-12-10-15(19-22-13-5-2-3-6-14(13)23-19)21-17(26)8-9-18-24-20(25-27-18)16-7-4-11-29-16/h2-7,11,15H,8-10,12H2,1H3,(H,21,26)(H,22,23)/t15-/m0/s1
InChIKeyKKZYMEHLWFHCOI-HNNXBMFYSA-N
MW427.56 g/mol
LogP4.22
Rot. Bonds9

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 34037633) has the molecular formula C20H21N5O2S2 and a molecular weight of 427.56 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
PubChem CID34037633
Molecular FormulaC20H21N5O2S2
Molecular Weight427.56 g/mol
Exact Mass427.11
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCSCC[C@H](NC(=O)CCc1nc(-c2cccs2)no1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H21N5O2S2/c1-28-12-10-15(19-22-13-5-2-3-6-14(13)23-19)21-17(26)8-9-18-24-20(25-27-18)16-7-4-11-29-16/h2-7,11,15H,8-10,12H2,1H3,(H,21,26)(H,22,23)/t15-/m0/s1
InChIKeyKKZYMEHLWFHCOI-HNNXBMFYSA-N
XLogP4.22
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-thiophen-2-ylacetamide
CID 2084751
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-pentan-2-yl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18089543
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 42931380
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 124618083
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847
3-acetamido-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 4878970
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
CID 91822805
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(methylamino)butanamide;dihydrochloride
CID 119855271
N-[1-(4-methylphenyl)propyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18090208
N,4-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide
CID 55751216

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide (CID 34037633) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide is CSCC[C@H](NC(=O)CCc1nc(-c2cccs2)no1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
The InChIKey is KKZYMEHLWFHCOI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N5O2S2/c1-28-12-10-15(19-22-13-5-2-3-6-14(13)23-19)21-17(26)8-9-18-24-20(25-27-18)16-7-4-11-29-16/h2-7,11,15H,8-10,12H2,1H3,(H,21,26)(H,22,23)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 427.56 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 34037633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).