N-[4-(diethylamino)-2-methylphenyl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide

C22H24FN3O2S — CID 27371429

IUPACN-[4-(diethylamino)-2-methylphenyl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)CSc2ncc(-c3ccc(F)cc3)o2)c(C)c1
InChIInChI=1S/C22H24FN3O2S/c1-4-26(5-2)18-10-11-19(15(3)12-18)25-21(27)14-29-22-24-13-20(28-22)16-6-8-17(23)9-7-16/h6-13H,4-5,14H2,1-3H3,(H,25,27)
InChIKeyVRFICSHFXGWXGP-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.37
Rot. Bonds8

About N-[4-(diethylamino)-2-methylphenyl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide

N-[4-(diethylamino)-2-methylphenyl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide (PubChem CID 27371429) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide
PubChem CID27371429
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)CSc2ncc(-c3ccc(F)cc3)o2)c(C)c1
InChIInChI=1S/C22H24FN3O2S/c1-4-26(5-2)18-10-11-19(15(3)12-18)25-21(27)14-29-22-24-13-20(28-22)16-6-8-17(23)9-7-16/h6-13H,4-5,14H2,1-3H3,(H,25,27)
InChIKeyVRFICSHFXGWXGP-UHFFFAOYSA-N
XLogP5.37
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(diethylamino)-2-methylphenyl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide (CID 27371429) is N-[4-(diethylamino)-2-methylphenyl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide is CCN(CC)c1ccc(NC(=O)CSc2ncc(-c3ccc(F)cc3)o2)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide?
The InChIKey is VRFICSHFXGWXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-4-26(5-2)18-10-11-19(15(3)12-18)25-21(27)14-29-22-24-13-20(28-22)16-6-8-17(23)9-7-16/h6-13H,4-5,14H2,1-3H3,(H,25,27).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide?
N-[4-(diethylamino)-2-methylphenyl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide has a molecular weight of 413.52 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 27371429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).