2,2-diethoxy-N-[6-[[(Z)-[(3-fluorophenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]acetamide

C21H24FN7O4 — CID 89272866

IUPAC2,2-diethoxy-N-[6-[[(Z)-[(3-fluorophenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]acetamide
SMILESCCOC(OCC)C(=O)Nc1cccc(CO/N=C(/c2cccc(F)c2)c2nnnn2C)n1
InChIInChI=1S/C21H24FN7O4/c1-4-31-21(32-5-2)20(30)24-17-11-7-10-16(23-17)13-33-26-18(19-25-27-28-29(19)3)14-8-6-9-15(22)12-14/h6-12,21H,4-5,13H2,1-3H3,(H,23,24,30)/b26-18-
InChIKeyPCZPKYCEMCDSDY-ITYLOYPMSA-N
MW457.47 g/mol
LogP2.05
Rot. Bonds11

About 2,2-diethoxy-N-[6-[[(Z)-[(3-fluorophenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]acetamide

2,2-diethoxy-N-[6-[[(Z)-[(3-fluorophenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]acetamide (PubChem CID 89272866) has the molecular formula C21H24FN7O4 and a molecular weight of 457.47 g/mol. Its IUPAC name is 2,2-diethoxy-N-[6-[[(Z)-[(3-fluorophenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2,2-diethoxy-N-[6-[[(Z)-[(3-fluorophenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]acetamide
PubChem CID89272866
Molecular FormulaC21H24FN7O4
Molecular Weight457.47 g/mol
Exact Mass457.19
IUPAC Name2,2-diethoxy-N-[6-[[(Z)-[(3-fluorophenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]acetamide
SMILESCCOC(OCC)C(=O)Nc1cccc(CO/N=C(/c2cccc(F)c2)c2nnnn2C)n1
InChIInChI=1S/C21H24FN7O4/c1-4-31-21(32-5-2)20(30)24-17-11-7-10-16(23-17)13-33-26-18(19-25-27-28-29(19)3)14-8-6-9-15(22)12-14/h6-12,21H,4-5,13H2,1-3H3,(H,23,24,30)/b26-18-
InChIKeyPCZPKYCEMCDSDY-ITYLOYPMSA-N
XLogP2.05
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 2,2-diethoxy-N-[6-[[(Z)-[(3-fluorophenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]acetamide?
The IUPAC name of 2,2-diethoxy-N-[6-[[(Z)-[(3-fluorophenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]acetamide (CID 89272866) is 2,2-diethoxy-N-[6-[[(Z)-[(3-fluorophenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2,2-diethoxy-N-[6-[[(Z)-[(3-fluorophenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]acetamide?
The canonical SMILES for 2,2-diethoxy-N-[6-[[(Z)-[(3-fluorophenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]acetamide is CCOC(OCC)C(=O)Nc1cccc(CO/N=C(/c2cccc(F)c2)c2nnnn2C)n1.
What is the InChIKey of 2,2-diethoxy-N-[6-[[(Z)-[(3-fluorophenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]acetamide?
The InChIKey is PCZPKYCEMCDSDY-ITYLOYPMSA-N. The full InChI is InChI=1S/C21H24FN7O4/c1-4-31-21(32-5-2)20(30)24-17-11-7-10-16(23-17)13-33-26-18(19-25-27-28-29(19)3)14-8-6-9-15(22)12-14/h6-12,21H,4-5,13H2,1-3H3,(H,23,24,30)/b26-18-.
What are the key properties of 2,2-diethoxy-N-[6-[[(Z)-[(3-fluorophenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]acetamide?
2,2-diethoxy-N-[6-[[(Z)-[(3-fluorophenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]acetamide has a molecular weight of 457.47 g/mol, XLogP of 2.05, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-N-[6-[[(Z)-[(3-fluorophenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 89272866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).