2-[(5-cyclohexa-1,3-dien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanyl]propanamide

C18H18N2O2S — CID 169103862

IUPAC2-[(5-cyclohexa-1,3-dien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanyl]propanamide
SMILESCC(Sc1nc(-c2ccccc2)c(C2=CC=CCC2)o1)C(N)=O
InChIInChI=1S/C18H18N2O2S/c1-12(17(19)21)23-18-20-15(13-8-4-2-5-9-13)16(22-18)14-10-6-3-7-11-14/h2-6,8-10,12H,7,11H2,1H3,(H2,19,21)
InChIKeySPZAVFDDJHEVND-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.04
Rot. Bonds5

About 2-[(5-cyclohexa-1,3-dien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanyl]propanamide

2-[(5-cyclohexa-1,3-dien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanyl]propanamide (PubChem CID 169103862) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[(5-cyclohexa-1,3-dien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name2-[(5-cyclohexa-1,3-dien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanyl]propanamide
PubChem CID169103862
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-[(5-cyclohexa-1,3-dien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanyl]propanamide
SMILESCC(Sc1nc(-c2ccccc2)c(C2=CC=CCC2)o1)C(N)=O
InChIInChI=1S/C18H18N2O2S/c1-12(17(19)21)23-18-20-15(13-8-4-2-5-9-13)16(22-18)14-10-6-3-7-11-14/h2-6,8-10,12H,7,11H2,1H3,(H2,19,21)
InChIKeySPZAVFDDJHEVND-UHFFFAOYSA-N
XLogP4.04
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexa-1,3-dien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanyl]propanamide?
The IUPAC name of 2-[(5-cyclohexa-1,3-dien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanyl]propanamide (CID 169103862) is 2-[(5-cyclohexa-1,3-dien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for 2-[(5-cyclohexa-1,3-dien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for 2-[(5-cyclohexa-1,3-dien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanyl]propanamide is CC(Sc1nc(-c2ccccc2)c(C2=CC=CCC2)o1)C(N)=O.
What is the InChIKey of 2-[(5-cyclohexa-1,3-dien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanyl]propanamide?
The InChIKey is SPZAVFDDJHEVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-12(17(19)21)23-18-20-15(13-8-4-2-5-9-13)16(22-18)14-10-6-3-7-11-14/h2-6,8-10,12H,7,11H2,1H3,(H2,19,21).
What are the key properties of 2-[(5-cyclohexa-1,3-dien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanyl]propanamide?
2-[(5-cyclohexa-1,3-dien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanyl]propanamide has a molecular weight of 326.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexa-1,3-dien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 169103862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).