[(3S)-3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1H-indol-5-yl)methanone

C22H21FN4O2 — CID 70335662

IUPAC[(3S)-3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1H-indol-5-yl)methanone
SMILESO=C(c1ccc2[nH]ccc2c1)N1CCC[C@H](c2nc(C3C=CC(F)=CC3)no2)C1
InChIInChI=1S/C22H21FN4O2/c23-18-6-3-14(4-7-18)20-25-21(29-26-20)17-2-1-11-27(13-17)22(28)16-5-8-19-15(12-16)9-10-24-19/h3,5-10,12,14,17,24H,1-2,4,11,13H2/t14?,17-/m0/s1
InChIKeyBQMDDMZZYQHLEY-JRZJBTRGSA-N
MW392.43 g/mol
LogP4.47
Rot. Bonds3

About [(3S)-3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1H-indol-5-yl)methanone

[(3S)-3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1H-indol-5-yl)methanone (PubChem CID 70335662) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is [(3S)-3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1H-indol-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1H-indol-5-yl)methanone
PubChem CID70335662
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name[(3S)-3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1H-indol-5-yl)methanone
SMILESO=C(c1ccc2[nH]ccc2c1)N1CCC[C@H](c2nc(C3C=CC(F)=CC3)no2)C1
InChIInChI=1S/C22H21FN4O2/c23-18-6-3-14(4-7-18)20-25-21(29-26-20)17-2-1-11-27(13-17)22(28)16-5-8-19-15(12-16)9-10-24-19/h3,5-10,12,14,17,24H,1-2,4,11,13H2/t14?,17-/m0/s1
InChIKeyBQMDDMZZYQHLEY-JRZJBTRGSA-N
XLogP4.47
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 11257794
[(3S)-3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 92569740
4-ethyl-5-[1-(1H-indole-5-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56740506
(4-fluorophenyl)-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 120960207
(4-fluorophenyl)-[3-[3-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 59556423
1H-indol-6-yl-[(3S)-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 95985613
(4-fluorophenyl)-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone;sulfane
CID 160506516
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone
CID 68925735
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-quinoxalin-6-ylmethanone
CID 58066194
[3-[5-(4,5-dihydro-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 70986997
2-[3-[1-(1H-indole-5-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119069700
(4-fluorophenyl)-[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1456768

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1H-indol-5-yl)methanone?
The IUPAC name of [(3S)-3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1H-indol-5-yl)methanone (CID 70335662) is [(3S)-3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1H-indol-5-yl)methanone.
What is the SMILES notation for [(3S)-3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1H-indol-5-yl)methanone?
The canonical SMILES for [(3S)-3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1H-indol-5-yl)methanone is O=C(c1ccc2[nH]ccc2c1)N1CCC[C@H](c2nc(C3C=CC(F)=CC3)no2)C1.
What is the InChIKey of [(3S)-3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1H-indol-5-yl)methanone?
The InChIKey is BQMDDMZZYQHLEY-JRZJBTRGSA-N. The full InChI is InChI=1S/C22H21FN4O2/c23-18-6-3-14(4-7-18)20-25-21(29-26-20)17-2-1-11-27(13-17)22(28)16-5-8-19-15(12-16)9-10-24-19/h3,5-10,12,14,17,24H,1-2,4,11,13H2/t14?,17-/m0/s1.
What are the key properties of [(3S)-3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1H-indol-5-yl)methanone?
[(3S)-3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1H-indol-5-yl)methanone has a molecular weight of 392.43 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1H-indol-5-yl)methanone is sourced from PubChem (CID 70335662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).