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

C23H32N2O2S — CID 18914990

IUPAC3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-5-propan-2-yl-2,3-dihydroinden-1-one
SMILESCC(C)c1ccc2c(c1)C(C(=O)N1CCSCC1CN1CCCCC1)CC2=O
InChIInChI=1S/C23H32N2O2S/c1-16(2)17-6-7-19-20(12-17)21(13-22(19)26)23(27)25-10-11-28-15-18(25)14-24-8-4-3-5-9-24/h6-7,12,16,18,21H,3-5,8-11,13-15H2,1-2H3
InChIKeyYEAATNHWLMTQHC-UHFFFAOYSA-N
MW400.59 g/mol
LogP3.91
Rot. Bonds4

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

3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-5-propan-2-yl-2,3-dihydroinden-1-one (PubChem CID 18914990) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is 3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-5-propan-2-yl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-5-propan-2-yl-2,3-dihydroinden-1-one
PubChem CID18914990
Molecular FormulaC23H32N2O2S
Molecular Weight400.59 g/mol
Exact Mass400.22
IUPAC Name3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-5-propan-2-yl-2,3-dihydroinden-1-one
SMILESCC(C)c1ccc2c(c1)C(C(=O)N1CCSCC1CN1CCCCC1)CC2=O
InChIInChI=1S/C23H32N2O2S/c1-16(2)17-6-7-19-20(12-17)21(13-22(19)26)23(27)25-10-11-28-15-18(25)14-24-8-4-3-5-9-24/h6-7,12,16,18,21H,3-5,8-11,13-15H2,1-2H3
InChIKeyYEAATNHWLMTQHC-UHFFFAOYSA-N
XLogP3.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.91
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]-5-propan-2-yl-2,3-dihydroinden-1-one?
The IUPAC name of 3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-5-propan-2-yl-2,3-dihydroinden-1-one (CID 18914990) is 3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-5-propan-2-yl-2,3-dihydroinden-1-one.
What is the SMILES notation for 3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-5-propan-2-yl-2,3-dihydroinden-1-one?
The canonical SMILES for 3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-5-propan-2-yl-2,3-dihydroinden-1-one is CC(C)c1ccc2c(c1)C(C(=O)N1CCSCC1CN1CCCCC1)CC2=O.
What is the InChIKey of 3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-5-propan-2-yl-2,3-dihydroinden-1-one?
The InChIKey is YEAATNHWLMTQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-16(2)17-6-7-19-20(12-17)21(13-22(19)26)23(27)25-10-11-28-15-18(25)14-24-8-4-3-5-9-24/h6-7,12,16,18,21H,3-5,8-11,13-15H2,1-2H3.
What are the key properties of 3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-5-propan-2-yl-2,3-dihydroinden-1-one?
3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-5-propan-2-yl-2,3-dihydroinden-1-one has a molecular weight of 400.59 g/mol, XLogP of 3.91, 4 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]-5-propan-2-yl-2,3-dihydroinden-1-one is sourced from PubChem (CID 18914990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).