N-[5-[5-[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide

C26H31N5O3 — CID 51136874

IUPACN-[5-[5-[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4CC4CCCCC4)n3)cn2)cc1
InChIInChI=1S/C26H31N5O3/c1-33-21-12-9-19(10-13-21)25(32)28-23-14-11-20(16-27-23)24-29-26(34-30-24)22-8-5-15-31(22)17-18-6-3-2-4-7-18/h9-14,16,18,22H,2-8,15,17H2,1H3,(H,27,28,32)/t22-/m0/s1
InChIKeyRTTBZNINVGZALZ-QFIPXVFZSA-N
MW461.57 g/mol
LogP5.11
Rot. Bonds7

About N-[5-[5-[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide

N-[5-[5-[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide (PubChem CID 51136874) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[5-[5-[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[5-[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
PubChem CID51136874
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-[5-[5-[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4CC4CCCCC4)n3)cn2)cc1
InChIInChI=1S/C26H31N5O3/c1-33-21-12-9-19(10-13-21)25(32)28-23-14-11-20(16-27-23)24-29-26(34-30-24)22-8-5-15-31(22)17-18-6-3-2-4-7-18/h9-14,16,18,22H,2-8,15,17H2,1H3,(H,27,28,32)/t22-/m0/s1
InChIKeyRTTBZNINVGZALZ-QFIPXVFZSA-N
XLogP5.11
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[5-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
CID 75614871
4-methoxy-N-[5-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
CID 51136892
N-[5-[5-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
CID 75614879
4-methoxy-N-[5-[5-[(2S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
CID 51136897
4-methoxy-N-[5-[5-[1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
CID 75614901
N-[5-[5-[(2S)-1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
CID 51136873
N-[5-[5-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2-methoxyacetamide
CID 162819862
cyclobutyl-[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 813039
3-cyclopentyl-1-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 4046080
2-methoxy-N-[5-[5-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]acetamide
CID 75131329
N-[5-[5-[(2R)-1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2-methoxyacetamide
CID 162799175
N-(4-ethylphenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 4668116

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide?
The IUPAC name of N-[5-[5-[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide (CID 51136874) is N-[5-[5-[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide.
What is the SMILES notation for N-[5-[5-[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide?
The canonical SMILES for N-[5-[5-[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4CC4CCCCC4)n3)cn2)cc1.
What is the InChIKey of N-[5-[5-[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide?
The InChIKey is RTTBZNINVGZALZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-33-21-12-9-19(10-13-21)25(32)28-23-14-11-20(16-27-23)24-29-26(34-30-24)22-8-5-15-31(22)17-18-6-3-2-4-7-18/h9-14,16,18,22H,2-8,15,17H2,1H3,(H,27,28,32)/t22-/m0/s1.
What are the key properties of N-[5-[5-[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide?
N-[5-[5-[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide has a molecular weight of 461.57 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide is sourced from PubChem (CID 51136874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).