1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone

C19H28N2OS — CID 119940178

IUPAC1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
SMILESCC1(CCc2ccccc2)CCN(C(=O)CC2CSCCN2)C1
InChIInChI=1S/C19H28N2OS/c1-19(8-7-16-5-3-2-4-6-16)9-11-21(15-19)18(22)13-17-14-23-12-10-20-17/h2-6,17,20H,7-15H2,1H3
InChIKeyHKIHANIUQCWFJG-UHFFFAOYSA-N
MW332.51 g/mol
LogP2.95
Rot. Bonds5

About 1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone

1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone (PubChem CID 119940178) has the molecular formula C19H28N2OS and a molecular weight of 332.51 g/mol. Its IUPAC name is 1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone.

Molecular Properties

Compound Name1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
PubChem CID119940178
Molecular FormulaC19H28N2OS
Molecular Weight332.51 g/mol
Exact Mass332.19
IUPAC Name1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
SMILESCC1(CCc2ccccc2)CCN(C(=O)CC2CSCCN2)C1
InChIInChI=1S/C19H28N2OS/c1-19(8-7-16-5-3-2-4-6-16)9-11-21(15-19)18(22)13-17-14-23-12-10-20-17/h2-6,17,20H,7-15H2,1H3
InChIKeyHKIHANIUQCWFJG-UHFFFAOYSA-N
XLogP2.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119940328
2-(cyclopropylmethylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119811839
5-phenyl-1-thiomorpholin-3-ylpentan-2-one
CID 116586489
[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-piperidin-2-ylmethanone
CID 119339735
1-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119941992
2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119811821
4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119811823
3-phenylpropyl 2-thiomorpholin-3-ylacetate
CID 66443916
1-(2,2-dimethylmorpholin-4-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119937092
7-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119811815
1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119939969
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119937115

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone?
The IUPAC name of 1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone (CID 119940178) is 1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone.
What is the SMILES notation for 1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone?
The canonical SMILES for 1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone is CC1(CCc2ccccc2)CCN(C(=O)CC2CSCCN2)C1.
What is the InChIKey of 1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone?
The InChIKey is HKIHANIUQCWFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2OS/c1-19(8-7-16-5-3-2-4-6-16)9-11-21(15-19)18(22)13-17-14-23-12-10-20-17/h2-6,17,20H,7-15H2,1H3.
What are the key properties of 1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone?
1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone has a molecular weight of 332.51 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone is sourced from PubChem (CID 119940178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).