[4-[2-(4-amino-3-methanimidoylanilino)-1,3-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone

C21H21N5O3 — CID 89344364

IUPAC[4-[2-(4-amino-3-methanimidoylanilino)-1,3-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone
SMILES[H]/N=C/c1cc(Nc2ncc(-c3ccc(C(=O)N4CCOCC4)cc3)o2)ccc1N
InChIInChI=1S/C21H21N5O3/c22-12-16-11-17(5-6-18(16)23)25-21-24-13-19(29-21)14-1-3-15(4-2-14)20(27)26-7-9-28-10-8-26/h1-6,11-13,22H,7-10,23H2,(H,24,25)/b22-12+
InChIKeyTWARMMDDFVYZAR-WSDLNYQXSA-N
MW391.43 g/mol
LogP3.14
Rot. Bonds5

About [4-[2-(4-amino-3-methanimidoylanilino)-1,3-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone

[4-[2-(4-amino-3-methanimidoylanilino)-1,3-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 89344364) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is [4-[2-(4-amino-3-methanimidoylanilino)-1,3-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[2-(4-amino-3-methanimidoylanilino)-1,3-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID89344364
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name[4-[2-(4-amino-3-methanimidoylanilino)-1,3-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone
SMILES[H]/N=C/c1cc(Nc2ncc(-c3ccc(C(=O)N4CCOCC4)cc3)o2)ccc1N
InChIInChI=1S/C21H21N5O3/c22-12-16-11-17(5-6-18(16)23)25-21-24-13-19(29-21)14-1-3-15(4-2-14)20(27)26-7-9-28-10-8-26/h1-6,11-13,22H,7-10,23H2,(H,24,25)/b22-12+
InChIKeyTWARMMDDFVYZAR-WSDLNYQXSA-N
XLogP3.14
TPSA117.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-amino-3-methanimidoylanilino)-1,3-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[2-(4-amino-3-methanimidoylanilino)-1,3-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone (CID 89344364) is [4-[2-(4-amino-3-methanimidoylanilino)-1,3-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[2-(4-amino-3-methanimidoylanilino)-1,3-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[2-(4-amino-3-methanimidoylanilino)-1,3-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone is [H]/N=C/c1cc(Nc2ncc(-c3ccc(C(=O)N4CCOCC4)cc3)o2)ccc1N.
What is the InChIKey of [4-[2-(4-amino-3-methanimidoylanilino)-1,3-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is TWARMMDDFVYZAR-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H21N5O3/c22-12-16-11-17(5-6-18(16)23)25-21-24-13-19(29-21)14-1-3-15(4-2-14)20(27)26-7-9-28-10-8-26/h1-6,11-13,22H,7-10,23H2,(H,24,25)/b22-12+.
What are the key properties of [4-[2-(4-amino-3-methanimidoylanilino)-1,3-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone?
[4-[2-(4-amino-3-methanimidoylanilino)-1,3-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 391.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-amino-3-methanimidoylanilino)-1,3-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 89344364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).