N-[(E)-[(Z)-1-[5-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3,4-oxadiazol-2-yl]but-2-enylidene]amino]-N-methylformamide

C20H24FN5O2 — CID 155020940

IUPACN-[(E)-[(Z)-1-[5-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3,4-oxadiazol-2-yl]but-2-enylidene]amino]-N-methylformamide
SMILESC/C=C\C(=N/N(C)C=O)c1nnc(N2CCC(Cc3cccc(F)c3)CC2)o1
InChIInChI=1S/C20H24FN5O2/c1-3-5-18(24-25(2)14-27)19-22-23-20(28-19)26-10-8-15(9-11-26)12-16-6-4-7-17(21)13-16/h3-7,13-15H,8-12H2,1-2H3/b5-3-,24-18+
InChIKeyJNBDSZTZLRCEOB-GVDGXOTPSA-N
MW385.44 g/mol
LogP3.04
Rot. Bonds7

About N-[(E)-[(Z)-1-[5-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3,4-oxadiazol-2-yl]but-2-enylidene]amino]-N-methylformamide

N-[(E)-[(Z)-1-[5-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3,4-oxadiazol-2-yl]but-2-enylidene]amino]-N-methylformamide (PubChem CID 155020940) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is N-[(E)-[(Z)-1-[5-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3,4-oxadiazol-2-yl]but-2-enylidene]amino]-N-methylformamide.

Molecular Properties

Compound NameN-[(E)-[(Z)-1-[5-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3,4-oxadiazol-2-yl]but-2-enylidene]amino]-N-methylformamide
PubChem CID155020940
Molecular FormulaC20H24FN5O2
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC NameN-[(E)-[(Z)-1-[5-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3,4-oxadiazol-2-yl]but-2-enylidene]amino]-N-methylformamide
SMILESC/C=C\C(=N/N(C)C=O)c1nnc(N2CCC(Cc3cccc(F)c3)CC2)o1
InChIInChI=1S/C20H24FN5O2/c1-3-5-18(24-25(2)14-27)19-22-23-20(28-19)26-10-8-15(9-11-26)12-16-6-4-7-17(21)13-16/h3-7,13-15H,8-12H2,1-2H3/b5-3-,24-18+
InChIKeyJNBDSZTZLRCEOB-GVDGXOTPSA-N
XLogP3.04
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(Z)-1-[5-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3,4-oxadiazol-2-yl]but-2-enylidene]amino]-N-methylformamide?
The IUPAC name of N-[(E)-[(Z)-1-[5-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3,4-oxadiazol-2-yl]but-2-enylidene]amino]-N-methylformamide (CID 155020940) is N-[(E)-[(Z)-1-[5-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3,4-oxadiazol-2-yl]but-2-enylidene]amino]-N-methylformamide.
What is the SMILES notation for N-[(E)-[(Z)-1-[5-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3,4-oxadiazol-2-yl]but-2-enylidene]amino]-N-methylformamide?
The canonical SMILES for N-[(E)-[(Z)-1-[5-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3,4-oxadiazol-2-yl]but-2-enylidene]amino]-N-methylformamide is C/C=C\C(=N/N(C)C=O)c1nnc(N2CCC(Cc3cccc(F)c3)CC2)o1.
What is the InChIKey of N-[(E)-[(Z)-1-[5-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3,4-oxadiazol-2-yl]but-2-enylidene]amino]-N-methylformamide?
The InChIKey is JNBDSZTZLRCEOB-GVDGXOTPSA-N. The full InChI is InChI=1S/C20H24FN5O2/c1-3-5-18(24-25(2)14-27)19-22-23-20(28-19)26-10-8-15(9-11-26)12-16-6-4-7-17(21)13-16/h3-7,13-15H,8-12H2,1-2H3/b5-3-,24-18+.
What are the key properties of N-[(E)-[(Z)-1-[5-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3,4-oxadiazol-2-yl]but-2-enylidene]amino]-N-methylformamide?
N-[(E)-[(Z)-1-[5-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3,4-oxadiazol-2-yl]but-2-enylidene]amino]-N-methylformamide has a molecular weight of 385.44 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(Z)-1-[5-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3,4-oxadiazol-2-yl]but-2-enylidene]amino]-N-methylformamide is sourced from PubChem (CID 155020940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).