(2,5-dimethylfuran-3-yl)-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone

C16H21N3O3 — CID 164633390

IUPAC(2,5-dimethylfuran-3-yl)-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCCC[C@H]2c2nnc(C)o2)c(C)o1
InChIInChI=1S/C16H21N3O3/c1-10-9-13(11(2)21-10)16(20)19-8-6-4-5-7-14(19)15-18-17-12(3)22-15/h9,14H,4-8H2,1-3H3/t14-/m0/s1
InChIKeyWKXRWSOZKBBRHZ-AWEZNQCLSA-N
MW303.36 g/mol
LogP3.35
Rot. Bonds2

About (2,5-dimethylfuran-3-yl)-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone

(2,5-dimethylfuran-3-yl)-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone (PubChem CID 164633390) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2,5-dimethylfuran-3-yl)-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylfuran-3-yl)-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone
PubChem CID164633390
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(2,5-dimethylfuran-3-yl)-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCCC[C@H]2c2nnc(C)o2)c(C)o1
InChIInChI=1S/C16H21N3O3/c1-10-9-13(11(2)21-10)16(20)19-8-6-4-5-7-14(19)15-18-17-12(3)22-15/h9,14H,4-8H2,1-3H3/t14-/m0/s1
InChIKeyWKXRWSOZKBBRHZ-AWEZNQCLSA-N
XLogP3.35
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylfuran-3-yl)-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone?
The IUPAC name of (2,5-dimethylfuran-3-yl)-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone (CID 164633390) is (2,5-dimethylfuran-3-yl)-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylfuran-3-yl)-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone?
The canonical SMILES for (2,5-dimethylfuran-3-yl)-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone is Cc1cc(C(=O)N2CCCCC[C@H]2c2nnc(C)o2)c(C)o1.
What is the InChIKey of (2,5-dimethylfuran-3-yl)-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone?
The InChIKey is WKXRWSOZKBBRHZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-10-9-13(11(2)21-10)16(20)19-8-6-4-5-7-14(19)15-18-17-12(3)22-15/h9,14H,4-8H2,1-3H3/t14-/m0/s1.
What are the key properties of (2,5-dimethylfuran-3-yl)-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone?
(2,5-dimethylfuran-3-yl)-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone has a molecular weight of 303.36 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylfuran-3-yl)-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone is sourced from PubChem (CID 164633390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).