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

C20H26N2O2S — CID 18915048

IUPAC3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1CC(C(=O)N2CCSCC2CN2CCCCC2)c2ccccc21
InChIInChI=1S/C20H26N2O2S/c23-19-12-18(16-6-2-3-7-17(16)19)20(24)22-10-11-25-14-15(22)13-21-8-4-1-5-9-21/h2-3,6-7,15,18H,1,4-5,8-14H2
InChIKeySWIXMELFNHDMCI-UHFFFAOYSA-N
MW358.51 g/mol
LogP2.79
Rot. Bonds3

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

3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one (PubChem CID 18915048) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
PubChem CID18915048
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1CC(C(=O)N2CCSCC2CN2CCCCC2)c2ccccc21
InChIInChI=1S/C20H26N2O2S/c23-19-12-18(16-6-2-3-7-17(16)19)20(24)22-10-11-25-14-15(22)13-21-8-4-1-5-9-21/h2-3,6-7,15,18H,1,4-5,8-14H2
InChIKeySWIXMELFNHDMCI-UHFFFAOYSA-N
XLogP2.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The IUPAC name of 3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one (CID 18915048) is 3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one is O=C1CC(C(=O)N2CCSCC2CN2CCCCC2)c2ccccc21.
What is the InChIKey of 3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The InChIKey is SWIXMELFNHDMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c23-19-12-18(16-6-2-3-7-17(16)19)20(24)22-10-11-25-14-15(22)13-21-8-4-1-5-9-21/h2-3,6-7,15,18H,1,4-5,8-14H2.
What are the key properties of 3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one has a molecular weight of 358.51 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 18915048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).