2-(2-benzhydrylpyrrolidin-1-yl)-1-thiomorpholin-4-ylethanone

C23H28N2OS — CID 45488600

IUPAC2-(2-benzhydrylpyrrolidin-1-yl)-1-thiomorpholin-4-ylethanone
SMILESO=C(CN1CCCC1C(c1ccccc1)c1ccccc1)N1CCSCC1
InChIInChI=1S/C23H28N2OS/c26-22(24-14-16-27-17-15-24)18-25-13-7-12-21(25)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,21,23H,7,12-18H2
InChIKeyIWSUZEGBCXDFOL-UHFFFAOYSA-N
MW380.56 g/mol
LogP3.86
Rot. Bonds5

About 2-(2-benzhydrylpyrrolidin-1-yl)-1-thiomorpholin-4-ylethanone

2-(2-benzhydrylpyrrolidin-1-yl)-1-thiomorpholin-4-ylethanone (PubChem CID 45488600) has the molecular formula C23H28N2OS and a molecular weight of 380.56 g/mol. Its IUPAC name is 2-(2-benzhydrylpyrrolidin-1-yl)-1-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name2-(2-benzhydrylpyrrolidin-1-yl)-1-thiomorpholin-4-ylethanone
PubChem CID45488600
Molecular FormulaC23H28N2OS
Molecular Weight380.56 g/mol
Exact Mass380.19
IUPAC Name2-(2-benzhydrylpyrrolidin-1-yl)-1-thiomorpholin-4-ylethanone
SMILESO=C(CN1CCCC1C(c1ccccc1)c1ccccc1)N1CCSCC1
InChIInChI=1S/C23H28N2OS/c26-22(24-14-16-27-17-15-24)18-25-13-7-12-21(25)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,21,23H,7,12-18H2
InChIKeyIWSUZEGBCXDFOL-UHFFFAOYSA-N
XLogP3.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-methylpyrrolidin-1-yl)ethanone
CID 111446715
2-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 111490219
3-amino-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;hydrochloride
CID 71897861
2-benzhydryl-1-methylpyrrolidine
CID 71178925
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111106760
1-thiomorpholin-4-yl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]ethanone
CID 95633483
2-benzhydrylpyrrolidine-1-carbaldehyde
CID 87629183
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
5-(2-oxo-2-thiomorpholin-4-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 78149615
[(2S)-2-benzhydrylpyrrolidin-1-yl]-[(2S)-pyrrolidin-4-id-2-yl]methanone;manganese
CID 145485125
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 8893521
2-(2-benzhydrylpiperidin-1-yl)butanamide
CID 3030424

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzhydrylpyrrolidin-1-yl)-1-thiomorpholin-4-ylethanone?
The IUPAC name of 2-(2-benzhydrylpyrrolidin-1-yl)-1-thiomorpholin-4-ylethanone (CID 45488600) is 2-(2-benzhydrylpyrrolidin-1-yl)-1-thiomorpholin-4-ylethanone.
What is the SMILES notation for 2-(2-benzhydrylpyrrolidin-1-yl)-1-thiomorpholin-4-ylethanone?
The canonical SMILES for 2-(2-benzhydrylpyrrolidin-1-yl)-1-thiomorpholin-4-ylethanone is O=C(CN1CCCC1C(c1ccccc1)c1ccccc1)N1CCSCC1.
What is the InChIKey of 2-(2-benzhydrylpyrrolidin-1-yl)-1-thiomorpholin-4-ylethanone?
The InChIKey is IWSUZEGBCXDFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2OS/c26-22(24-14-16-27-17-15-24)18-25-13-7-12-21(25)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,21,23H,7,12-18H2.
What are the key properties of 2-(2-benzhydrylpyrrolidin-1-yl)-1-thiomorpholin-4-ylethanone?
2-(2-benzhydrylpyrrolidin-1-yl)-1-thiomorpholin-4-ylethanone has a molecular weight of 380.56 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzhydrylpyrrolidin-1-yl)-1-thiomorpholin-4-ylethanone is sourced from PubChem (CID 45488600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).