(Z)-N-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1-methyltetrazol-5-yl)-1-phenylmethanimine

C22H23N7O2 — CID 155293043

IUPAC(Z)-N-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1-methyltetrazol-5-yl)-1-phenylmethanimine
SMILESCn1nnnc1/C(=N\OCc1nnc(-c2ccc(C(C)(C)C)cc2)o1)c1ccccc1
InChIInChI=1S/C22H23N7O2/c1-22(2,3)17-12-10-16(11-13-17)21-25-23-18(31-21)14-30-26-19(15-8-6-5-7-9-15)20-24-27-28-29(20)4/h5-13H,14H2,1-4H3/b26-19-
InChIKeyRKFDQESQFDKFEG-XHPQRKPJSA-N
MW417.47 g/mol
LogP3.53
Rot. Bonds6

About (Z)-N-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1-methyltetrazol-5-yl)-1-phenylmethanimine

(Z)-N-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1-methyltetrazol-5-yl)-1-phenylmethanimine (PubChem CID 155293043) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is (Z)-N-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1-methyltetrazol-5-yl)-1-phenylmethanimine.

Molecular Properties

Compound Name(Z)-N-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1-methyltetrazol-5-yl)-1-phenylmethanimine
PubChem CID155293043
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name(Z)-N-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1-methyltetrazol-5-yl)-1-phenylmethanimine
SMILESCn1nnnc1/C(=N\OCc1nnc(-c2ccc(C(C)(C)C)cc2)o1)c1ccccc1
InChIInChI=1S/C22H23N7O2/c1-22(2,3)17-12-10-16(11-13-17)21-25-23-18(31-21)14-30-26-19(15-8-6-5-7-9-15)20-24-27-28-29(20)4/h5-13H,14H2,1-4H3/b26-19-
InChIKeyRKFDQESQFDKFEG-XHPQRKPJSA-N
XLogP3.53
TPSA104.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 (Z)-N-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1-methyltetrazol-5-yl)-1-phenylmethanimine?
The IUPAC name of (Z)-N-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1-methyltetrazol-5-yl)-1-phenylmethanimine (CID 155293043) is (Z)-N-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1-methyltetrazol-5-yl)-1-phenylmethanimine.
What is the SMILES notation for (Z)-N-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1-methyltetrazol-5-yl)-1-phenylmethanimine?
The canonical SMILES for (Z)-N-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1-methyltetrazol-5-yl)-1-phenylmethanimine is Cn1nnnc1/C(=N\OCc1nnc(-c2ccc(C(C)(C)C)cc2)o1)c1ccccc1.
What is the InChIKey of (Z)-N-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1-methyltetrazol-5-yl)-1-phenylmethanimine?
The InChIKey is RKFDQESQFDKFEG-XHPQRKPJSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-22(2,3)17-12-10-16(11-13-17)21-25-23-18(31-21)14-30-26-19(15-8-6-5-7-9-15)20-24-27-28-29(20)4/h5-13H,14H2,1-4H3/b26-19-.
What are the key properties of (Z)-N-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1-methyltetrazol-5-yl)-1-phenylmethanimine?
(Z)-N-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1-methyltetrazol-5-yl)-1-phenylmethanimine has a molecular weight of 417.47 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1-methyltetrazol-5-yl)-1-phenylmethanimine is sourced from PubChem (CID 155293043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).