3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one

C24H27N3O3S — CID 24830976

IUPAC3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
SMILESCc1noc(C)c1-c1cc(-c2c(N3CCOCC3)sc3c2CC(C)(C)CC3=O)ccn1
InChIInChI=1S/C24H27N3O3S/c1-14-20(15(2)30-26-14)18-11-16(5-6-25-18)21-17-12-24(3,4)13-19(28)22(17)31-23(21)27-7-9-29-10-8-27/h5-6,11H,7-10,12-13H2,1-4H3
InChIKeyGXSQRIUSBADAQU-UHFFFAOYSA-N
MW437.57 g/mol
LogP5.07
Rot. Bonds3

About 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one

3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 24830976) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

Compound Name3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
PubChem CID24830976
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
SMILESCc1noc(C)c1-c1cc(-c2c(N3CCOCC3)sc3c2CC(C)(C)CC3=O)ccn1
InChIInChI=1S/C24H27N3O3S/c1-14-20(15(2)30-26-14)18-11-16(5-6-25-18)21-17-12-24(3,4)13-19(28)22(17)31-23(21)27-7-9-29-10-8-27/h5-6,11H,7-10,12-13H2,1-4H3
InChIKeyGXSQRIUSBADAQU-UHFFFAOYSA-N
XLogP5.07
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The IUPAC name of 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (CID 24830976) is 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.
What is the SMILES notation for 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The canonical SMILES for 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is Cc1noc(C)c1-c1cc(-c2c(N3CCOCC3)sc3c2CC(C)(C)CC3=O)ccn1.
What is the InChIKey of 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The InChIKey is GXSQRIUSBADAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-14-20(15(2)30-26-14)18-11-16(5-6-25-18)21-17-12-24(3,4)13-19(28)22(17)31-23(21)27-7-9-29-10-8-27/h5-6,11H,7-10,12-13H2,1-4H3.
What are the key properties of 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one has a molecular weight of 437.57 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 24830976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).