1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one

C19H28N4O2 — CID 95132774

IUPAC1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCCCc1noc(CCC(=O)N2CCCCC[C@H]2c2cccn2C)n1
InChIInChI=1S/C19H28N4O2/c1-3-8-17-20-18(25-21-17)11-12-19(24)23-14-6-4-5-9-16(23)15-10-7-13-22(15)2/h7,10,13,16H,3-6,8-9,11-12,14H2,1-2H3/t16-/m0/s1
InChIKeyQEMUFOAXOLTNRS-INIZCTEOSA-N
MW344.46 g/mol
LogP3.44
Rot. Bonds6

About 1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one

1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 95132774) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID95132774
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCCCc1noc(CCC(=O)N2CCCCC[C@H]2c2cccn2C)n1
InChIInChI=1S/C19H28N4O2/c1-3-8-17-20-18(25-21-17)11-12-19(24)23-14-6-4-5-9-16(23)15-10-7-13-22(15)2/h7,10,13,16H,3-6,8-9,11-12,14H2,1-2H3/t16-/m0/s1
InChIKeyQEMUFOAXOLTNRS-INIZCTEOSA-N
XLogP3.44
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3-propyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine-2-carboxylic acid
CID 43355954
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
CID 95126946
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 66262063
3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one
CID 51111076
cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
CID 97219859
1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 78084856
2-[2-(furan-3-yl)-1,3-thiazol-4-yl]-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
CID 136526983
(5-cyclopropyl-1,2-oxazol-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 24685159
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 70727121
N,N-diethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethanesulfonamide
CID 95903641
1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 71983259

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 95132774) is 1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one is CCCc1noc(CCC(=O)N2CCCCC[C@H]2c2cccn2C)n1.
What is the InChIKey of 1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is QEMUFOAXOLTNRS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-3-8-17-20-18(25-21-17)11-12-19(24)23-14-6-4-5-9-16(23)15-10-7-13-22(15)2/h7,10,13,16H,3-6,8-9,11-12,14H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 344.46 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 95132774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).