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

C16H19N5O2S — CID 97238031

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCSCc1noc(CCC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C16H19N5O2S/c1-10(16-18-11-5-3-4-6-12(11)19-16)17-14(22)7-8-15-20-13(9-24-2)21-23-15/h3-6,10H,7-9H2,1-2H3,(H,17,22)(H,18,19)/t10-/m0/s1
InChIKeyOREDOPWMWFNCBD-JTQLQIEISA-N
MW345.43 g/mol
LogP2.62
Rot. Bonds7

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

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 97238031) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID97238031
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCSCc1noc(CCC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C16H19N5O2S/c1-10(16-18-11-5-3-4-6-12(11)19-16)17-14(22)7-8-15-20-13(9-24-2)21-23-15/h3-6,10H,7-9H2,1-2H3,(H,17,22)(H,18,19)/t10-/m0/s1
InChIKeyOREDOPWMWFNCBD-JTQLQIEISA-N
XLogP2.62
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
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N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 97238031) is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanamide is CSCc1noc(CCC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)n1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is OREDOPWMWFNCBD-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-10(16-18-11-5-3-4-6-12(11)19-16)17-14(22)7-8-15-20-13(9-24-2)21-23-15/h3-6,10H,7-9H2,1-2H3,(H,17,22)(H,18,19)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 345.43 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 97238031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).