4-(3-fluoro-2-formylphenyl)sulfanyl-3-(methylamino)-N-[2-(1,3-oxazol-5-yl)ethyl]benzamide

C20H18FN3O3S — CID 144921901

IUPAC4-(3-fluoro-2-formylphenyl)sulfanyl-3-(methylamino)-N-[2-(1,3-oxazol-5-yl)ethyl]benzamide
SMILESCNc1cc(C(=O)NCCc2cnco2)ccc1Sc1cccc(F)c1C=O
InChIInChI=1S/C20H18FN3O3S/c1-22-17-9-13(20(26)24-8-7-14-10-23-12-27-14)5-6-19(17)28-18-4-2-3-16(21)15(18)11-25/h2-6,9-12,22H,7-8H2,1H3,(H,24,26)
InChIKeyIOTHFUAGNQVVOB-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.79
Rot. Bonds8

About 4-(3-fluoro-2-formylphenyl)sulfanyl-3-(methylamino)-N-[2-(1,3-oxazol-5-yl)ethyl]benzamide

4-(3-fluoro-2-formylphenyl)sulfanyl-3-(methylamino)-N-[2-(1,3-oxazol-5-yl)ethyl]benzamide (PubChem CID 144921901) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-(3-fluoro-2-formylphenyl)sulfanyl-3-(methylamino)-N-[2-(1,3-oxazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-(3-fluoro-2-formylphenyl)sulfanyl-3-(methylamino)-N-[2-(1,3-oxazol-5-yl)ethyl]benzamide
PubChem CID144921901
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name4-(3-fluoro-2-formylphenyl)sulfanyl-3-(methylamino)-N-[2-(1,3-oxazol-5-yl)ethyl]benzamide
SMILESCNc1cc(C(=O)NCCc2cnco2)ccc1Sc1cccc(F)c1C=O
InChIInChI=1S/C20H18FN3O3S/c1-22-17-9-13(20(26)24-8-7-14-10-23-12-27-14)5-6-19(17)28-18-4-2-3-16(21)15(18)11-25/h2-6,9-12,22H,7-8H2,1H3,(H,24,26)
InChIKeyIOTHFUAGNQVVOB-UHFFFAOYSA-N
XLogP3.79
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-formylphenyl)sulfanyl-3-(methylamino)-N-[2-(1,3-oxazol-5-yl)ethyl]benzamide?
The IUPAC name of 4-(3-fluoro-2-formylphenyl)sulfanyl-3-(methylamino)-N-[2-(1,3-oxazol-5-yl)ethyl]benzamide (CID 144921901) is 4-(3-fluoro-2-formylphenyl)sulfanyl-3-(methylamino)-N-[2-(1,3-oxazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 4-(3-fluoro-2-formylphenyl)sulfanyl-3-(methylamino)-N-[2-(1,3-oxazol-5-yl)ethyl]benzamide?
The canonical SMILES for 4-(3-fluoro-2-formylphenyl)sulfanyl-3-(methylamino)-N-[2-(1,3-oxazol-5-yl)ethyl]benzamide is CNc1cc(C(=O)NCCc2cnco2)ccc1Sc1cccc(F)c1C=O.
What is the InChIKey of 4-(3-fluoro-2-formylphenyl)sulfanyl-3-(methylamino)-N-[2-(1,3-oxazol-5-yl)ethyl]benzamide?
The InChIKey is IOTHFUAGNQVVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-22-17-9-13(20(26)24-8-7-14-10-23-12-27-14)5-6-19(17)28-18-4-2-3-16(21)15(18)11-25/h2-6,9-12,22H,7-8H2,1H3,(H,24,26).
What are the key properties of 4-(3-fluoro-2-formylphenyl)sulfanyl-3-(methylamino)-N-[2-(1,3-oxazol-5-yl)ethyl]benzamide?
4-(3-fluoro-2-formylphenyl)sulfanyl-3-(methylamino)-N-[2-(1,3-oxazol-5-yl)ethyl]benzamide has a molecular weight of 399.45 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-formylphenyl)sulfanyl-3-(methylamino)-N-[2-(1,3-oxazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 144921901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).