5,6-dichloro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one

C20H24Cl2N2O2S — CID 15730168

IUPAC5,6-dichloro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1CC(C(=O)N2CCSCC2CN2CCCCC2)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C20H24Cl2N2O2S/c21-17-8-14-15(9-18(17)22)19(25)10-16(14)20(26)24-6-7-27-12-13(24)11-23-4-2-1-3-5-23/h8-9,13,16H,1-7,10-12H2
InChIKeyLFFKBKBOBRAUSN-UHFFFAOYSA-N
MW427.40 g/mol
LogP4.09
Rot. Bonds3

About 5,6-dichloro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one

5,6-dichloro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one (PubChem CID 15730168) has the molecular formula C20H24Cl2N2O2S and a molecular weight of 427.40 g/mol. Its IUPAC name is 5,6-dichloro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5,6-dichloro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
PubChem CID15730168
Molecular FormulaC20H24Cl2N2O2S
Molecular Weight427.40 g/mol
Exact Mass426.09
IUPAC Name5,6-dichloro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1CC(C(=O)N2CCSCC2CN2CCCCC2)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C20H24Cl2N2O2S/c21-17-8-14-15(9-18(17)22)19(25)10-16(14)20(26)24-6-7-27-12-13(24)11-23-4-2-1-3-5-23/h8-9,13,16H,1-7,10-12H2
InChIKeyLFFKBKBOBRAUSN-UHFFFAOYSA-N
XLogP4.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5,6-dichloro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one (CID 15730168) is 5,6-dichloro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5,6-dichloro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5,6-dichloro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one is O=C1CC(C(=O)N2CCSCC2CN2CCCCC2)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 5,6-dichloro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The InChIKey is LFFKBKBOBRAUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O2S/c21-17-8-14-15(9-18(17)22)19(25)10-16(14)20(26)24-6-7-27-12-13(24)11-23-4-2-1-3-5-23/h8-9,13,16H,1-7,10-12H2.
What are the key properties of 5,6-dichloro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
5,6-dichloro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one has a molecular weight of 427.40 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 15730168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).