ethanimidoyl 2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzenecarboximidate

C22H29F2N5O3 — CID 145073268

IUPACethanimidoyl 2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzenecarboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1c(F)cc(OCCCC2CCN(c3nc(C(C)C)no3)CC2)cc1F
InChIInChI=1S/C22H29F2N5O3/c1-13(2)21-27-22(32-28-21)29-8-6-15(7-9-29)5-4-10-30-16-11-17(23)19(18(24)12-16)20(26)31-14(3)25/h11-13,15,25-26H,4-10H2,1-3H3/b25-14+,26-20-
InChIKeyBZCRSVPGCYELRS-BOOBRGSESA-N
MW449.50 g/mol
LogP4.89
Rot. Bonds8

About ethanimidoyl 2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzenecarboximidate

ethanimidoyl 2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzenecarboximidate (PubChem CID 145073268) has the molecular formula C22H29F2N5O3 and a molecular weight of 449.50 g/mol. Its IUPAC name is ethanimidoyl 2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzenecarboximidate.

Molecular Properties

Compound Nameethanimidoyl 2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzenecarboximidate
PubChem CID145073268
Molecular FormulaC22H29F2N5O3
Molecular Weight449.50 g/mol
Exact Mass449.22
IUPAC Nameethanimidoyl 2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzenecarboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1c(F)cc(OCCCC2CCN(c3nc(C(C)C)no3)CC2)cc1F
InChIInChI=1S/C22H29F2N5O3/c1-13(2)21-27-22(32-28-21)29-8-6-15(7-9-29)5-4-10-30-16-11-17(23)19(18(24)12-16)20(26)31-14(3)25/h11-13,15,25-26H,4-10H2,1-3H3/b25-14+,26-20-
InChIKeyBZCRSVPGCYELRS-BOOBRGSESA-N
XLogP4.89
TPSA108.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
CID 121304357
CID 87664540
CID 87664540
methyl 2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetate
CID 143923614
[2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone
CID 67388871
4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid
CID 59161816
5-[4-[3-(2-chloropyrimidin-5-yl)oxypropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 86662939
3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propan-1-amine
CID 68571697
2-fluoro-N-(3-hydroxypropyl)-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzamide
CID 71080761
[(2E)-2-(aminomethylidene)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone
CID 143923627
N-(2-hydroxyethyl)-2,6-dimethyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzamide
CID 44609490
N-(2,3-dihydroxypropyl)-2,6-dimethyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzamide
CID 67331445
(3R,4S)-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride
CID 162333655

Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzenecarboximidate?
The IUPAC name of ethanimidoyl 2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzenecarboximidate (CID 145073268) is ethanimidoyl 2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzenecarboximidate.
What is the SMILES notation for ethanimidoyl 2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzenecarboximidate?
The canonical SMILES for ethanimidoyl 2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzenecarboximidate is [H]/N=C(\O/C(C)=N/[H])c1c(F)cc(OCCCC2CCN(c3nc(C(C)C)no3)CC2)cc1F.
What is the InChIKey of ethanimidoyl 2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzenecarboximidate?
The InChIKey is BZCRSVPGCYELRS-BOOBRGSESA-N. The full InChI is InChI=1S/C22H29F2N5O3/c1-13(2)21-27-22(32-28-21)29-8-6-15(7-9-29)5-4-10-30-16-11-17(23)19(18(24)12-16)20(26)31-14(3)25/h11-13,15,25-26H,4-10H2,1-3H3/b25-14+,26-20-.
What are the key properties of ethanimidoyl 2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzenecarboximidate?
ethanimidoyl 2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzenecarboximidate has a molecular weight of 449.50 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzenecarboximidate is sourced from PubChem (CID 145073268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).