3-methyl-1-[5-[[2-(methylsulfonylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]butan-1-amine

C17H23N5O3S — CID 167761987

IUPAC3-methyl-1-[5-[[2-(methylsulfonylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]butan-1-amine
SMILESCC(C)CC(N)c1noc(Cn2c(CS(C)(=O)=O)nc3ccccc32)n1
InChIInChI=1S/C17H23N5O3S/c1-11(2)8-12(18)17-20-16(25-21-17)9-22-14-7-5-4-6-13(14)19-15(22)10-26(3,23)24/h4-7,11-12H,8-10,18H2,1-3H3
InChIKeyAAXXNYHIQVRPPU-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.06
Rot. Bonds7

About 3-methyl-1-[5-[[2-(methylsulfonylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]butan-1-amine

3-methyl-1-[5-[[2-(methylsulfonylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]butan-1-amine (PubChem CID 167761987) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-methyl-1-[5-[[2-(methylsulfonylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-1-[5-[[2-(methylsulfonylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]butan-1-amine
PubChem CID167761987
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name3-methyl-1-[5-[[2-(methylsulfonylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]butan-1-amine
SMILESCC(C)CC(N)c1noc(Cn2c(CS(C)(=O)=O)nc3ccccc32)n1
InChIInChI=1S/C17H23N5O3S/c1-11(2)8-12(18)17-20-16(25-21-17)9-22-14-7-5-4-6-13(14)19-15(22)10-26(3,23)24/h4-7,11-12H,8-10,18H2,1-3H3
InChIKeyAAXXNYHIQVRPPU-UHFFFAOYSA-N
XLogP2.06
TPSA116.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[5-[[2-(methylsulfonylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]butan-1-amine?
The IUPAC name of 3-methyl-1-[5-[[2-(methylsulfonylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]butan-1-amine (CID 167761987) is 3-methyl-1-[5-[[2-(methylsulfonylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]butan-1-amine.
What is the SMILES notation for 3-methyl-1-[5-[[2-(methylsulfonylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]butan-1-amine?
The canonical SMILES for 3-methyl-1-[5-[[2-(methylsulfonylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]butan-1-amine is CC(C)CC(N)c1noc(Cn2c(CS(C)(=O)=O)nc3ccccc32)n1.
What is the InChIKey of 3-methyl-1-[5-[[2-(methylsulfonylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]butan-1-amine?
The InChIKey is AAXXNYHIQVRPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-11(2)8-12(18)17-20-16(25-21-17)9-22-14-7-5-4-6-13(14)19-15(22)10-26(3,23)24/h4-7,11-12H,8-10,18H2,1-3H3.
What are the key properties of 3-methyl-1-[5-[[2-(methylsulfonylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]butan-1-amine?
3-methyl-1-[5-[[2-(methylsulfonylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]butan-1-amine has a molecular weight of 377.47 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[5-[[2-(methylsulfonylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]butan-1-amine is sourced from PubChem (CID 167761987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).