2-methyl-4-oxo-N-[1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide

C17H21N3O4 — CID 118762824

IUPAC2-methyl-4-oxo-N-[1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)NC(C)c1nnc(C(C)C)o1)C(=O)CCC2
InChIInChI=1S/C17H21N3O4/c1-8(2)16-19-20-17(24-16)9(3)18-15(22)13-10(4)23-12-7-5-6-11(21)14(12)13/h8-9H,5-7H2,1-4H3,(H,18,22)
InChIKeySTXQRQVNUFUZFG-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.10
Rot. Bonds4

About 2-methyl-4-oxo-N-[1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide

2-methyl-4-oxo-N-[1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide (PubChem CID 118762824) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-methyl-4-oxo-N-[1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-methyl-4-oxo-N-[1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide
PubChem CID118762824
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-methyl-4-oxo-N-[1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)NC(C)c1nnc(C(C)C)o1)C(=O)CCC2
InChIInChI=1S/C17H21N3O4/c1-8(2)16-19-20-17(24-16)9(3)18-15(22)13-10(4)23-12-7-5-6-11(21)14(12)13/h8-9H,5-7H2,1-4H3,(H,18,22)
InChIKeySTXQRQVNUFUZFG-UHFFFAOYSA-N
XLogP3.10
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-N-[1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide?
The IUPAC name of 2-methyl-4-oxo-N-[1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide (CID 118762824) is 2-methyl-4-oxo-N-[1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-methyl-4-oxo-N-[1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-methyl-4-oxo-N-[1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide is Cc1oc2c(c1C(=O)NC(C)c1nnc(C(C)C)o1)C(=O)CCC2.
What is the InChIKey of 2-methyl-4-oxo-N-[1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide?
The InChIKey is STXQRQVNUFUZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-8(2)16-19-20-17(24-16)9(3)18-15(22)13-10(4)23-12-7-5-6-11(21)14(12)13/h8-9H,5-7H2,1-4H3,(H,18,22).
What are the key properties of 2-methyl-4-oxo-N-[1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide?
2-methyl-4-oxo-N-[1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide has a molecular weight of 331.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-N-[1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide is sourced from PubChem (CID 118762824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).