3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-(1,3-thiazol-4-yl)ethyl]benzamide

C27H23FN4O2S — CID 88989782

IUPAC3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-(1,3-thiazol-4-yl)ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)c3cscn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C27H23FN4O2S/c1-16-6-7-21(22(28)9-16)18-10-19(24-13-26(34-32-24)23-5-3-4-8-29-23)12-20(11-18)27(33)31-17(2)25-14-35-15-30-25/h3-12,14-15,17,26H,13H2,1-2H3,(H,31,33)
InChIKeyWEBUMLCGRZTLQJ-UHFFFAOYSA-N
MW486.57 g/mol
LogP6.01
Rot. Bonds6

About 3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-(1,3-thiazol-4-yl)ethyl]benzamide

3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-(1,3-thiazol-4-yl)ethyl]benzamide (PubChem CID 88989782) has the molecular formula C27H23FN4O2S and a molecular weight of 486.57 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-(1,3-thiazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-(1,3-thiazol-4-yl)ethyl]benzamide
PubChem CID88989782
Molecular FormulaC27H23FN4O2S
Molecular Weight486.57 g/mol
Exact Mass486.15
IUPAC Name3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-(1,3-thiazol-4-yl)ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)c3cscn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C27H23FN4O2S/c1-16-6-7-21(22(28)9-16)18-10-19(24-13-26(34-32-24)23-5-3-4-8-29-23)12-20(11-18)27(33)31-17(2)25-14-35-15-30-25/h3-12,14-15,17,26H,13H2,1-2H3,(H,31,33)
InChIKeyWEBUMLCGRZTLQJ-UHFFFAOYSA-N
XLogP6.01
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-(1,3-thiazol-4-yl)ethyl]benzamide?
The IUPAC name of 3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-(1,3-thiazol-4-yl)ethyl]benzamide (CID 88989782) is 3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-(1,3-thiazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-(1,3-thiazol-4-yl)ethyl]benzamide?
The canonical SMILES for 3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-(1,3-thiazol-4-yl)ethyl]benzamide is Cc1ccc(-c2cc(C(=O)NC(C)c3cscn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-(1,3-thiazol-4-yl)ethyl]benzamide?
The InChIKey is WEBUMLCGRZTLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O2S/c1-16-6-7-21(22(28)9-16)18-10-19(24-13-26(34-32-24)23-5-3-4-8-29-23)12-20(11-18)27(33)31-17(2)25-14-35-15-30-25/h3-12,14-15,17,26H,13H2,1-2H3,(H,31,33).
What are the key properties of 3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-(1,3-thiazol-4-yl)ethyl]benzamide?
3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-(1,3-thiazol-4-yl)ethyl]benzamide has a molecular weight of 486.57 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-(1,3-thiazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 88989782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).