3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one

C19H24N2O2S — CID 18915079

IUPAC3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1CC(C(=O)N2CCSCC2CN2CCCC2)c2ccccc21
InChIInChI=1S/C19H24N2O2S/c22-18-11-17(15-5-1-2-6-16(15)18)19(23)21-9-10-24-13-14(21)12-20-7-3-4-8-20/h1-2,5-6,14,17H,3-4,7-13H2
InChIKeyXXBIMXFOZARBCX-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.40
Rot. Bonds3

About 3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one

3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one (PubChem CID 18915079) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
PubChem CID18915079
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1CC(C(=O)N2CCSCC2CN2CCCC2)c2ccccc21
InChIInChI=1S/C19H24N2O2S/c22-18-11-17(15-5-1-2-6-16(15)18)19(23)21-9-10-24-13-14(21)12-20-7-3-4-8-20/h1-2,5-6,14,17H,3-4,7-13H2
InChIKeyXXBIMXFOZARBCX-UHFFFAOYSA-N
XLogP2.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The IUPAC name of 3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one (CID 18915079) is 3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one is O=C1CC(C(=O)N2CCSCC2CN2CCCC2)c2ccccc21.
What is the InChIKey of 3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The InChIKey is XXBIMXFOZARBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c22-18-11-17(15-5-1-2-6-16(15)18)19(23)21-9-10-24-13-14(21)12-20-7-3-4-8-20/h1-2,5-6,14,17H,3-4,7-13H2.
What are the key properties of 3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one has a molecular weight of 344.48 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 18915079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).