3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one

C27H27N3O3S — CID 10412573

IUPAC3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one
SMILESCOc1ccc2nccc(C3CN(C4CCN(Cc5cc6ccccc6s5)CC4)C(=O)O3)c2c1
InChIInChI=1S/C27H27N3O3S/c1-32-20-6-7-24-23(15-20)22(8-11-28-24)25-17-30(27(31)33-25)19-9-12-29(13-10-19)16-21-14-18-4-2-3-5-26(18)34-21/h2-8,11,14-15,19,25H,9-10,12-13,16-17H2,1H3
InChIKeyOMCPFDYSAAARCE-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.62
Rot. Bonds5

About 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one

3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one (PubChem CID 10412573) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one
PubChem CID10412573
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one
SMILESCOc1ccc2nccc(C3CN(C4CCN(Cc5cc6ccccc6s5)CC4)C(=O)O3)c2c1
InChIInChI=1S/C27H27N3O3S/c1-32-20-6-7-24-23(15-20)22(8-11-28-24)25-17-30(27(31)33-25)19-9-12-29(13-10-19)16-21-14-18-4-2-3-5-26(18)34-21/h2-8,11,14-15,19,25H,9-10,12-13,16-17H2,1H3
InChIKeyOMCPFDYSAAARCE-UHFFFAOYSA-N
XLogP5.62
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one (CID 10412573) is 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one is COc1ccc2nccc(C3CN(C4CCN(Cc5cc6ccccc6s5)CC4)C(=O)O3)c2c1.
What is the InChIKey of 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one?
The InChIKey is OMCPFDYSAAARCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-32-20-6-7-24-23(15-20)22(8-11-28-24)25-17-30(27(31)33-25)19-9-12-29(13-10-19)16-21-14-18-4-2-3-5-26(18)34-21/h2-8,11,14-15,19,25H,9-10,12-13,16-17H2,1H3.
What are the key properties of 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one?
3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one has a molecular weight of 473.60 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 10412573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).