3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-(thiomorpholin-4-ylmethyl)piperidin-2-one

C20H30N2O2S — CID 45235873

IUPAC3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-(thiomorpholin-4-ylmethyl)piperidin-2-one
SMILESCC(C)c1ccc(CN2CCCC(O)(CN3CCSCC3)C2=O)cc1
InChIInChI=1S/C20H30N2O2S/c1-16(2)18-6-4-17(5-7-18)14-22-9-3-8-20(24,19(22)23)15-21-10-12-25-13-11-21/h4-7,16,24H,3,8-15H2,1-2H3
InChIKeyKTTZZGZDOFQPAB-UHFFFAOYSA-N
MW362.54 g/mol
LogP2.71
Rot. Bonds5

About 3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-(thiomorpholin-4-ylmethyl)piperidin-2-one

3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-(thiomorpholin-4-ylmethyl)piperidin-2-one (PubChem CID 45235873) has the molecular formula C20H30N2O2S and a molecular weight of 362.54 g/mol. Its IUPAC name is 3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-(thiomorpholin-4-ylmethyl)piperidin-2-one.

Molecular Properties

Compound Name3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-(thiomorpholin-4-ylmethyl)piperidin-2-one
PubChem CID45235873
Molecular FormulaC20H30N2O2S
Molecular Weight362.54 g/mol
Exact Mass362.20
IUPAC Name3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-(thiomorpholin-4-ylmethyl)piperidin-2-one
SMILESCC(C)c1ccc(CN2CCCC(O)(CN3CCSCC3)C2=O)cc1
InChIInChI=1S/C20H30N2O2S/c1-16(2)18-6-4-17(5-7-18)14-22-9-3-8-20(24,19(22)23)15-21-10-12-25-13-11-21/h4-7,16,24H,3,8-15H2,1-2H3
InChIKeyKTTZZGZDOFQPAB-UHFFFAOYSA-N
XLogP2.71
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-(thiomorpholin-4-ylmethyl)piperidin-2-one?
The IUPAC name of 3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-(thiomorpholin-4-ylmethyl)piperidin-2-one (CID 45235873) is 3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-(thiomorpholin-4-ylmethyl)piperidin-2-one.
What is the SMILES notation for 3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-(thiomorpholin-4-ylmethyl)piperidin-2-one?
The canonical SMILES for 3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-(thiomorpholin-4-ylmethyl)piperidin-2-one is CC(C)c1ccc(CN2CCCC(O)(CN3CCSCC3)C2=O)cc1.
What is the InChIKey of 3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-(thiomorpholin-4-ylmethyl)piperidin-2-one?
The InChIKey is KTTZZGZDOFQPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2S/c1-16(2)18-6-4-17(5-7-18)14-22-9-3-8-20(24,19(22)23)15-21-10-12-25-13-11-21/h4-7,16,24H,3,8-15H2,1-2H3.
What are the key properties of 3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-(thiomorpholin-4-ylmethyl)piperidin-2-one?
3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-(thiomorpholin-4-ylmethyl)piperidin-2-one has a molecular weight of 362.54 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-(thiomorpholin-4-ylmethyl)piperidin-2-one is sourced from PubChem (CID 45235873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).