1-(2-methyl-3-phenylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone

C17H24N2OS — CID 119940002

IUPAC1-(2-methyl-3-phenylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone
SMILESCC1C(c2ccccc2)CCN1C(=O)CC1CSCCN1
InChIInChI=1S/C17H24N2OS/c1-13-16(14-5-3-2-4-6-14)7-9-19(13)17(20)11-15-12-21-10-8-18-15/h2-6,13,15-16,18H,7-12H2,1H3
InChIKeyTUFBTZITIYGLTN-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.49
Rot. Bonds3

About 1-(2-methyl-3-phenylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone

1-(2-methyl-3-phenylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone (PubChem CID 119940002) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-(2-methyl-3-phenylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone.

Molecular Properties

Compound Name1-(2-methyl-3-phenylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone
PubChem CID119940002
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name1-(2-methyl-3-phenylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone
SMILESCC1C(c2ccccc2)CCN1C(=O)CC1CSCCN1
InChIInChI=1S/C17H24N2OS/c1-13-16(14-5-3-2-4-6-14)7-9-19(13)17(20)11-15-12-21-10-8-18-15/h2-6,13,15-16,18H,7-12H2,1H3
InChIKeyTUFBTZITIYGLTN-UHFFFAOYSA-N
XLogP2.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dimethylpiperidin-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119938341
7-phenyl-1-(2-thiomorpholin-3-ylacetyl)-1,4-diazepan-5-one;hydrochloride
CID 119937231
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119936713
3-methyl-4-(2-thiomorpholin-3-ylacetyl)piperazin-2-one
CID 66421309
4-ethyl-1-(2-thiomorpholin-3-ylacetyl)piperidine-2-carboxylic acid
CID 114429640
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119934886
1-[2-(4-fluorophenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119940114
1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119937739
1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119940612
1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119939972
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119937115
(4R)-3-(2-thiomorpholin-3-ylacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 66421279

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-phenylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone?
The IUPAC name of 1-(2-methyl-3-phenylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone (CID 119940002) is 1-(2-methyl-3-phenylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone.
What is the SMILES notation for 1-(2-methyl-3-phenylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone?
The canonical SMILES for 1-(2-methyl-3-phenylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone is CC1C(c2ccccc2)CCN1C(=O)CC1CSCCN1.
What is the InChIKey of 1-(2-methyl-3-phenylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone?
The InChIKey is TUFBTZITIYGLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-13-16(14-5-3-2-4-6-14)7-9-19(13)17(20)11-15-12-21-10-8-18-15/h2-6,13,15-16,18H,7-12H2,1H3.
What are the key properties of 1-(2-methyl-3-phenylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone?
1-(2-methyl-3-phenylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone has a molecular weight of 304.46 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-phenylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone is sourced from PubChem (CID 119940002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).