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

C16H23N5O3 — CID 164642495

IUPAC2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
SMILESCc1nnc(CC(=O)N2CCCCC[C@H]2c2noc(C(C)C)n2)o1
InChIInChI=1S/C16H23N5O3/c1-10(2)16-17-15(20-24-16)12-7-5-4-6-8-21(12)14(22)9-13-19-18-11(3)23-13/h10,12H,4-9H2,1-3H3/t12-/m0/s1
InChIKeyQBJWRCIHSOZAEF-LBPRGKRZSA-N
MW333.39 g/mol
LogP2.57
Rot. Bonds4

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

2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone (PubChem CID 164642495) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
PubChem CID164642495
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
SMILESCc1nnc(CC(=O)N2CCCCC[C@H]2c2noc(C(C)C)n2)o1
InChIInChI=1S/C16H23N5O3/c1-10(2)16-17-15(20-24-16)12-7-5-4-6-8-21(12)14(22)9-13-19-18-11(3)23-13/h10,12H,4-9H2,1-3H3/t12-/m0/s1
InChIKeyQBJWRCIHSOZAEF-LBPRGKRZSA-N
XLogP2.57
TPSA98.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone?
The IUPAC name of 2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone (CID 164642495) is 2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone is Cc1nnc(CC(=O)N2CCCCC[C@H]2c2noc(C(C)C)n2)o1.
What is the InChIKey of 2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone?
The InChIKey is QBJWRCIHSOZAEF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-10(2)16-17-15(20-24-16)12-7-5-4-6-8-21(12)14(22)9-13-19-18-11(3)23-13/h10,12H,4-9H2,1-3H3/t12-/m0/s1.
What are the key properties of 2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone?
2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone has a molecular weight of 333.39 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone is sourced from PubChem (CID 164642495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).