6-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one

C24H24N2O3S — CID 69080983

IUPAC6-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one
SMILESCc1nc(-c2cccc(CN3C(=O)CCCC3c3cccc4c3OCCO4)c2)cs1
InChIInChI=1S/C24H24N2O3S/c1-16-25-20(15-30-16)18-6-2-5-17(13-18)14-26-21(8-4-10-23(26)27)19-7-3-9-22-24(19)29-12-11-28-22/h2-3,5-7,9,13,15,21H,4,8,10-12,14H2,1H3
InChIKeyCCTLUOQMQMZQPD-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.14
Rot. Bonds4

About 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one

6-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one (PubChem CID 69080983) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one
PubChem CID69080983
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one
SMILESCc1nc(-c2cccc(CN3C(=O)CCCC3c3cccc4c3OCCO4)c2)cs1
InChIInChI=1S/C24H24N2O3S/c1-16-25-20(15-30-16)18-6-2-5-17(13-18)14-26-21(8-4-10-23(26)27)19-7-3-9-22-24(19)29-12-11-28-22/h2-3,5-7,9,13,15,21H,4,8,10-12,14H2,1H3
InChIKeyCCTLUOQMQMZQPD-UHFFFAOYSA-N
XLogP5.14
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one (CID 69080983) is 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one is Cc1nc(-c2cccc(CN3C(=O)CCCC3c3cccc4c3OCCO4)c2)cs1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one?
The InChIKey is CCTLUOQMQMZQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-16-25-20(15-30-16)18-6-2-5-17(13-18)14-26-21(8-4-10-23(26)27)19-7-3-9-22-24(19)29-12-11-28-22/h2-3,5-7,9,13,15,21H,4,8,10-12,14H2,1H3.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one?
6-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one has a molecular weight of 420.53 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 69080983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).