N-[2-[5-(3,7-dimethyl-1-oxo-4H-isochromen-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide

C18H21N3O4 — CID 167837595

IUPACN-[2-[5-(3,7-dimethyl-1-oxo-4H-isochromen-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)c1noc(C2(C)Cc3ccc(C)cc3C(=O)O2)n1
InChIInChI=1S/C18H21N3O4/c1-10-6-7-12-9-18(5,24-14(23)13(12)8-10)16-19-15(21-25-16)17(3,4)20-11(2)22/h6-8H,9H2,1-5H3,(H,20,22)
InChIKeyKBLAERGWTIKUJG-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.38
Rot. Bonds3

About N-[2-[5-(3,7-dimethyl-1-oxo-4H-isochromen-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide

N-[2-[5-(3,7-dimethyl-1-oxo-4H-isochromen-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide (PubChem CID 167837595) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-[2-[5-(3,7-dimethyl-1-oxo-4H-isochromen-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-[5-(3,7-dimethyl-1-oxo-4H-isochromen-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide
PubChem CID167837595
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC NameN-[2-[5-(3,7-dimethyl-1-oxo-4H-isochromen-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)c1noc(C2(C)Cc3ccc(C)cc3C(=O)O2)n1
InChIInChI=1S/C18H21N3O4/c1-10-6-7-12-9-18(5,24-14(23)13(12)8-10)16-19-15(21-25-16)17(3,4)20-11(2)22/h6-8H,9H2,1-5H3,(H,20,22)
InChIKeyKBLAERGWTIKUJG-UHFFFAOYSA-N
XLogP2.38
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3,7-dimethyl-1-oxo-4H-isochromen-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide?
The IUPAC name of N-[2-[5-(3,7-dimethyl-1-oxo-4H-isochromen-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide (CID 167837595) is N-[2-[5-(3,7-dimethyl-1-oxo-4H-isochromen-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide.
What is the SMILES notation for N-[2-[5-(3,7-dimethyl-1-oxo-4H-isochromen-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide?
The canonical SMILES for N-[2-[5-(3,7-dimethyl-1-oxo-4H-isochromen-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide is CC(=O)NC(C)(C)c1noc(C2(C)Cc3ccc(C)cc3C(=O)O2)n1.
What is the InChIKey of N-[2-[5-(3,7-dimethyl-1-oxo-4H-isochromen-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide?
The InChIKey is KBLAERGWTIKUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-10-6-7-12-9-18(5,24-14(23)13(12)8-10)16-19-15(21-25-16)17(3,4)20-11(2)22/h6-8H,9H2,1-5H3,(H,20,22).
What are the key properties of N-[2-[5-(3,7-dimethyl-1-oxo-4H-isochromen-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide?
N-[2-[5-(3,7-dimethyl-1-oxo-4H-isochromen-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide has a molecular weight of 343.38 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(3,7-dimethyl-1-oxo-4H-isochromen-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide is sourced from PubChem (CID 167837595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).