1-[2-[3-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanone

C23H29N3O2S — CID 150610569

IUPAC1-[2-[3-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1C1CC(c2csc(C3CCN(C(C)(C)C)CC3)n2)=NO1
InChIInChI=1S/C23H29N3O2S/c1-15(27)17-7-5-6-8-18(17)21-13-19(25-28-21)20-14-29-22(24-20)16-9-11-26(12-10-16)23(2,3)4/h5-8,14,16,21H,9-13H2,1-4H3
InChIKeyITUKHJXMRAIZSY-UHFFFAOYSA-N
MW411.57 g/mol
LogP5.19
Rot. Bonds4

About 1-[2-[3-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanone

1-[2-[3-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanone (PubChem CID 150610569) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-[2-[3-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[3-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanone
PubChem CID150610569
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name1-[2-[3-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1C1CC(c2csc(C3CCN(C(C)(C)C)CC3)n2)=NO1
InChIInChI=1S/C23H29N3O2S/c1-15(27)17-7-5-6-8-18(17)21-13-19(25-28-21)20-14-29-22(24-20)16-9-11-26(12-10-16)23(2,3)4/h5-8,14,16,21H,9-13H2,1-4H3
InChIKeyITUKHJXMRAIZSY-UHFFFAOYSA-N
XLogP5.19
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[3-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanone (CID 150610569) is 1-[2-[3-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[3-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[3-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanone is CC(=O)c1ccccc1C1CC(c2csc(C3CCN(C(C)(C)C)CC3)n2)=NO1.
What is the InChIKey of 1-[2-[3-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanone?
The InChIKey is ITUKHJXMRAIZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-15(27)17-7-5-6-8-18(17)21-13-19(25-28-21)20-14-29-22(24-20)16-9-11-26(12-10-16)23(2,3)4/h5-8,14,16,21H,9-13H2,1-4H3.
What are the key properties of 1-[2-[3-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanone?
1-[2-[3-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanone has a molecular weight of 411.57 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 150610569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).