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

C30H28FN3O3S — CID 59160926

IUPAC4-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)oxan-4-yl]-N-[2-amino-5-(4-fluorophenyl)phenyl]benzamide
SMILESCC(=O)c1sc(C2(c3ccc(C(=O)Nc4cc(-c5ccc(F)cc5)ccc4N)cc3)CCOCC2)nc1C
InChIInChI=1S/C30H28FN3O3S/c1-18-27(19(2)35)38-29(33-18)30(13-15-37-16-14-30)23-8-3-21(4-9-23)28(36)34-26-17-22(7-12-25(26)32)20-5-10-24(31)11-6-20/h3-12,17H,13-16,32H2,1-2H3,(H,34,36)
InChIKeyAEHQOJSUODQORK-UHFFFAOYSA-N
MW529.64 g/mol
LogP6.39
Rot. Bonds6

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

4-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)oxan-4-yl]-N-[2-amino-5-(4-fluorophenyl)phenyl]benzamide (PubChem CID 59160926) has the molecular formula C30H28FN3O3S and a molecular weight of 529.64 g/mol. Its IUPAC name is 4-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)oxan-4-yl]-N-[2-amino-5-(4-fluorophenyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)oxan-4-yl]-N-[2-amino-5-(4-fluorophenyl)phenyl]benzamide
PubChem CID59160926
Molecular FormulaC30H28FN3O3S
Molecular Weight529.64 g/mol
Exact Mass529.18
IUPAC Name4-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)oxan-4-yl]-N-[2-amino-5-(4-fluorophenyl)phenyl]benzamide
SMILESCC(=O)c1sc(C2(c3ccc(C(=O)Nc4cc(-c5ccc(F)cc5)ccc4N)cc3)CCOCC2)nc1C
InChIInChI=1S/C30H28FN3O3S/c1-18-27(19(2)35)38-29(33-18)30(13-15-37-16-14-30)23-8-3-21(4-9-23)28(36)34-26-17-22(7-12-25(26)32)20-5-10-24(31)11-6-20/h3-12,17H,13-16,32H2,1-2H3,(H,34,36)
InChIKeyAEHQOJSUODQORK-UHFFFAOYSA-N
XLogP6.39
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzamide
CID 67962233
4-[4-(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)oxan-4-yl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 44623603
tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate
CID 59160872
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide
CID 167993671
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(2,3-dihydropyridin-2-yl)oxan-4-yl]benzamide;N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]benzamide;N-(2-aminophenyl)-4-[4-(2,3-dihydropyridin-2-yl)oxan-4-yl]benzamide;N-(2-aminophenyl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]benzamide;N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-(2,3-dihydropyridin-2-yl)oxan-4-yl]benzamide
CID 159542207
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(cyclopropylsulfonimidoyl)benzamide
CID 168792549
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-ethylsulfanylbenzamide
CID 168913873
N-[2-amino-5-(4-fluorophenyl)phenyl]-2-(methylsulfonimidoyl)-1-benzothiophene-6-carboxamide
CID 168792222
N-[2-amino-5-(4-fluorophenyl)phenyl]-6-methylsulfanylpyridine-3-carboxamide
CID 168913880
N-[2-amino-5-(4-hydroxyphenyl)phenyl]-4-methoxybenzamide
CID 59736664
N-(2-aminophenyl)-4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzamide
CID 59160914
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(5-methyl-2,3-dihydro-1H-imidazol-4-yl)sulfinyl]benzamide
CID 168913947

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)oxan-4-yl]-N-[2-amino-5-(4-fluorophenyl)phenyl]benzamide?
The IUPAC name of 4-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)oxan-4-yl]-N-[2-amino-5-(4-fluorophenyl)phenyl]benzamide (CID 59160926) is 4-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)oxan-4-yl]-N-[2-amino-5-(4-fluorophenyl)phenyl]benzamide.
What is the SMILES notation for 4-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)oxan-4-yl]-N-[2-amino-5-(4-fluorophenyl)phenyl]benzamide?
The canonical SMILES for 4-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)oxan-4-yl]-N-[2-amino-5-(4-fluorophenyl)phenyl]benzamide is CC(=O)c1sc(C2(c3ccc(C(=O)Nc4cc(-c5ccc(F)cc5)ccc4N)cc3)CCOCC2)nc1C.
What is the InChIKey of 4-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)oxan-4-yl]-N-[2-amino-5-(4-fluorophenyl)phenyl]benzamide?
The InChIKey is AEHQOJSUODQORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O3S/c1-18-27(19(2)35)38-29(33-18)30(13-15-37-16-14-30)23-8-3-21(4-9-23)28(36)34-26-17-22(7-12-25(26)32)20-5-10-24(31)11-6-20/h3-12,17H,13-16,32H2,1-2H3,(H,34,36).
What are the key properties of 4-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)oxan-4-yl]-N-[2-amino-5-(4-fluorophenyl)phenyl]benzamide?
4-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)oxan-4-yl]-N-[2-amino-5-(4-fluorophenyl)phenyl]benzamide has a molecular weight of 529.64 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)oxan-4-yl]-N-[2-amino-5-(4-fluorophenyl)phenyl]benzamide is sourced from PubChem (CID 59160926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).