1-[2-(3-benzyl-1,2-oxazol-5-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one

C23H20N2O2S — CID 59179688

IUPAC1-[2-(3-benzyl-1,2-oxazol-5-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one
SMILESCc1nc(-c2cc(Cc3ccccc3)no2)sc1C(=O)CCc1ccccc1
InChIInChI=1S/C23H20N2O2S/c1-16-22(20(26)13-12-17-8-4-2-5-9-17)28-23(24-16)21-15-19(25-27-21)14-18-10-6-3-7-11-18/h2-11,15H,12-14H2,1H3
InChIKeyNILHYWGTGQHZQG-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.51
Rot. Bonds7

About 1-[2-(3-benzyl-1,2-oxazol-5-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one

1-[2-(3-benzyl-1,2-oxazol-5-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one (PubChem CID 59179688) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[2-(3-benzyl-1,2-oxazol-5-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2-(3-benzyl-1,2-oxazol-5-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one
PubChem CID59179688
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name1-[2-(3-benzyl-1,2-oxazol-5-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one
SMILESCc1nc(-c2cc(Cc3ccccc3)no2)sc1C(=O)CCc1ccccc1
InChIInChI=1S/C23H20N2O2S/c1-16-22(20(26)13-12-17-8-4-2-5-9-17)28-23(24-16)21-15-19(25-27-21)14-18-10-6-3-7-11-18/h2-11,15H,12-14H2,1H3
InChIKeyNILHYWGTGQHZQG-UHFFFAOYSA-N
XLogP5.51
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-benzyl-1,2-oxazol-5-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2-(3-benzyl-1,2-oxazol-5-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one (CID 59179688) is 1-[2-(3-benzyl-1,2-oxazol-5-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2-(3-benzyl-1,2-oxazol-5-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2-(3-benzyl-1,2-oxazol-5-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one is Cc1nc(-c2cc(Cc3ccccc3)no2)sc1C(=O)CCc1ccccc1.
What is the InChIKey of 1-[2-(3-benzyl-1,2-oxazol-5-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one?
The InChIKey is NILHYWGTGQHZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-16-22(20(26)13-12-17-8-4-2-5-9-17)28-23(24-16)21-15-19(25-27-21)14-18-10-6-3-7-11-18/h2-11,15H,12-14H2,1H3.
What are the key properties of 1-[2-(3-benzyl-1,2-oxazol-5-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one?
1-[2-(3-benzyl-1,2-oxazol-5-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one has a molecular weight of 388.49 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-benzyl-1,2-oxazol-5-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 59179688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).