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

C19H26N4O3 — CID 97344952

IUPAC1-[1-methyl-5-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CCCCC[C@H]2c2noc(C(C)C)n2)n(C)c1
InChIInChI=1S/C19H26N4O3/c1-12(2)18-20-17(21-26-18)15-8-6-5-7-9-23(15)19(25)16-10-14(13(3)24)11-22(16)4/h10-12,15H,5-9H2,1-4H3/t15-/m0/s1
InChIKeyBDQDGOAYWDHYNQ-HNNXBMFYSA-N
MW358.44 g/mol
LogP3.49
Rot. Bonds4

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

1-[1-methyl-5-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrol-3-yl]ethanone (PubChem CID 97344952) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[1-methyl-5-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-5-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrol-3-yl]ethanone
PubChem CID97344952
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name1-[1-methyl-5-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CCCCC[C@H]2c2noc(C(C)C)n2)n(C)c1
InChIInChI=1S/C19H26N4O3/c1-12(2)18-20-17(21-26-18)15-8-6-5-7-9-23(15)19(25)16-10-14(13(3)24)11-22(16)4/h10-12,15H,5-9H2,1-4H3/t15-/m0/s1
InChIKeyBDQDGOAYWDHYNQ-HNNXBMFYSA-N
XLogP3.49
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-5-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-methyl-5-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrol-3-yl]ethanone (CID 97344952) is 1-[1-methyl-5-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-5-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-methyl-5-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrol-3-yl]ethanone is CC(=O)c1cc(C(=O)N2CCCCC[C@H]2c2noc(C(C)C)n2)n(C)c1.
What is the InChIKey of 1-[1-methyl-5-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrol-3-yl]ethanone?
The InChIKey is BDQDGOAYWDHYNQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-12(2)18-20-17(21-26-18)15-8-6-5-7-9-23(15)19(25)16-10-14(13(3)24)11-22(16)4/h10-12,15H,5-9H2,1-4H3/t15-/m0/s1.
What are the key properties of 1-[1-methyl-5-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrol-3-yl]ethanone?
1-[1-methyl-5-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrol-3-yl]ethanone has a molecular weight of 358.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 97344952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).