5-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,3,4-oxadiazol-2-amine

C18H21N5O2 — CID 97349620

IUPAC5-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)Cn1cc(CNc2nnc([C@@H]3Cc4ccccc4O3)o2)cn1
InChIInChI=1S/C18H21N5O2/c1-12(2)10-23-11-13(9-20-23)8-19-18-22-21-17(25-18)16-7-14-5-3-4-6-15(14)24-16/h3-6,9,11-12,16H,7-8,10H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeyRSYZVTDQTRRVKU-INIZCTEOSA-N
MW339.40 g/mol
LogP3.21
Rot. Bonds6

About 5-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,3,4-oxadiazol-2-amine

5-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 97349620) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 5-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,3,4-oxadiazol-2-amine
PubChem CID97349620
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name5-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)Cn1cc(CNc2nnc([C@@H]3Cc4ccccc4O3)o2)cn1
InChIInChI=1S/C18H21N5O2/c1-12(2)10-23-11-13(9-20-23)8-19-18-22-21-17(25-18)16-7-14-5-3-4-6-15(14)24-16/h3-6,9,11-12,16H,7-8,10H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeyRSYZVTDQTRRVKU-INIZCTEOSA-N
XLogP3.21
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,3,4-oxadiazol-2-amine (CID 97349620) is 5-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,3,4-oxadiazol-2-amine is CC(C)Cn1cc(CNc2nnc([C@@H]3Cc4ccccc4O3)o2)cn1.
What is the InChIKey of 5-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is RSYZVTDQTRRVKU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-12(2)10-23-11-13(9-20-23)8-19-18-22-21-17(25-18)16-7-14-5-3-4-6-15(14)24-16/h3-6,9,11-12,16H,7-8,10H2,1-2H3,(H,19,22)/t16-/m0/s1.
What are the key properties of 5-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,3,4-oxadiazol-2-amine?
5-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 339.40 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 97349620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).