N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine

C31H28FN5O2 — CID 72946454

IUPACN-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine
SMILESFc1ccc(-c2c(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)noc2NCc2ccccc2)cc1
InChIInChI=1S/C31H28FN5O2/c32-25-8-6-23(7-9-25)29-30(36-39-31(29)34-21-22-4-2-1-3-5-22)24-14-15-33-28(20-24)35-26-10-12-27(13-11-26)37-16-18-38-19-17-37/h1-15,20,34H,16-19,21H2,(H,33,35)
InChIKeyKWDPUYBWFHVCIY-UHFFFAOYSA-N
MW521.60 g/mol
LogP6.74
Rot. Bonds8

About N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine

N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine (PubChem CID 72946454) has the molecular formula C31H28FN5O2 and a molecular weight of 521.60 g/mol. Its IUPAC name is N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine.

Molecular Properties

Compound NameN-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine
PubChem CID72946454
Molecular FormulaC31H28FN5O2
Molecular Weight521.60 g/mol
Exact Mass521.22
IUPAC NameN-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine
SMILESFc1ccc(-c2c(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)noc2NCc2ccccc2)cc1
InChIInChI=1S/C31H28FN5O2/c32-25-8-6-23(7-9-25)29-30(36-39-31(29)34-21-22-4-2-1-3-5-22)24-14-15-33-28(20-24)35-26-10-12-27(13-11-26)37-16-18-38-19-17-37/h1-15,20,34H,16-19,21H2,(H,33,35)
InChIKeyKWDPUYBWFHVCIY-UHFFFAOYSA-N
XLogP6.74
TPSA75.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine?
The IUPAC name of N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine (CID 72946454) is N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine.
What is the SMILES notation for N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine?
The canonical SMILES for N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine is Fc1ccc(-c2c(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)noc2NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine?
The InChIKey is KWDPUYBWFHVCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O2/c32-25-8-6-23(7-9-25)29-30(36-39-31(29)34-21-22-4-2-1-3-5-22)24-14-15-33-28(20-24)35-26-10-12-27(13-11-26)37-16-18-38-19-17-37/h1-15,20,34H,16-19,21H2,(H,33,35).
What are the key properties of N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine?
N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine has a molecular weight of 521.60 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine is sourced from PubChem (CID 72946454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).