N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzamide

C28H26FN3O2S — CID 59160859

IUPACN-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzamide
SMILESCc1cnc(C2(c3ccc(C(=O)Nc4cc(-c5ccc(F)cc5)ccc4N)cc3)CCOCC2)s1
InChIInChI=1S/C28H26FN3O2S/c1-18-17-31-27(35-18)28(12-14-34-15-13-28)22-7-2-20(3-8-22)26(33)32-25-16-21(6-11-24(25)30)19-4-9-23(29)10-5-19/h2-11,16-17H,12-15,30H2,1H3,(H,32,33)
InChIKeyJDTSZQTYMIYBRK-UHFFFAOYSA-N
MW487.60 g/mol
LogP6.19
Rot. Bonds5

About N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzamide

N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzamide (PubChem CID 59160859) has the molecular formula C28H26FN3O2S and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzamide.

Molecular Properties

Compound NameN-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzamide
PubChem CID59160859
Molecular FormulaC28H26FN3O2S
Molecular Weight487.60 g/mol
Exact Mass487.17
IUPAC NameN-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzamide
SMILESCc1cnc(C2(c3ccc(C(=O)Nc4cc(-c5ccc(F)cc5)ccc4N)cc3)CCOCC2)s1
InChIInChI=1S/C28H26FN3O2S/c1-18-17-31-27(35-18)28(12-14-34-15-13-28)22-7-2-20(3-8-22)26(33)32-25-16-21(6-11-24(25)30)19-4-9-23(29)10-5-19/h2-11,16-17H,12-15,30H2,1H3,(H,32,33)
InChIKeyJDTSZQTYMIYBRK-UHFFFAOYSA-N
XLogP6.19
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzamide?
The IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzamide (CID 59160859) is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzamide.
What is the SMILES notation for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzamide?
The canonical SMILES for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzamide is Cc1cnc(C2(c3ccc(C(=O)Nc4cc(-c5ccc(F)cc5)ccc4N)cc3)CCOCC2)s1.
What is the InChIKey of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzamide?
The InChIKey is JDTSZQTYMIYBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2S/c1-18-17-31-27(35-18)28(12-14-34-15-13-28)22-7-2-20(3-8-22)26(33)32-25-16-21(6-11-24(25)30)19-4-9-23(29)10-5-19/h2-11,16-17H,12-15,30H2,1H3,(H,32,33).
What are the key properties of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzamide?
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzamide has a molecular weight of 487.60 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzamide is sourced from PubChem (CID 59160859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).