3-[4-(azepan-1-yl)phenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide

C22H31N5O2 — CID 95057371

IUPAC3-[4-(azepan-1-yl)phenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1nc(-c2ccc(N3CCCCCC3)cc2)no1
InChIInChI=1S/C22H31N5O2/c1-2-26-15-7-8-19(26)16-23-21(28)22-24-20(25-29-22)17-9-11-18(12-10-17)27-13-5-3-4-6-14-27/h9-12,19H,2-8,13-16H2,1H3,(H,23,28)/t19-/m0/s1
InChIKeyRANQJOVPMJHYBE-IBGZPJMESA-N
MW397.52 g/mol
LogP3.33
Rot. Bonds6

About 3-[4-(azepan-1-yl)phenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-[4-(azepan-1-yl)phenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 95057371) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-[4-(azepan-1-yl)phenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-(azepan-1-yl)phenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID95057371
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name3-[4-(azepan-1-yl)phenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1nc(-c2ccc(N3CCCCCC3)cc2)no1
InChIInChI=1S/C22H31N5O2/c1-2-26-15-7-8-19(26)16-23-21(28)22-24-20(25-29-22)17-9-11-18(12-10-17)27-13-5-3-4-6-14-27/h9-12,19H,2-8,13-16H2,1H3,(H,23,28)/t19-/m0/s1
InChIKeyRANQJOVPMJHYBE-IBGZPJMESA-N
XLogP3.33
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-yl)phenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[4-(azepan-1-yl)phenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 95057371) is 3-[4-(azepan-1-yl)phenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[4-(azepan-1-yl)phenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[4-(azepan-1-yl)phenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide is CCN1CCC[C@H]1CNC(=O)c1nc(-c2ccc(N3CCCCCC3)cc2)no1.
What is the InChIKey of 3-[4-(azepan-1-yl)phenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is RANQJOVPMJHYBE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31N5O2/c1-2-26-15-7-8-19(26)16-23-21(28)22-24-20(25-29-22)17-9-11-18(12-10-17)27-13-5-3-4-6-14-27/h9-12,19H,2-8,13-16H2,1H3,(H,23,28)/t19-/m0/s1.
What are the key properties of 3-[4-(azepan-1-yl)phenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[4-(azepan-1-yl)phenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-yl)phenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 95057371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).