1-[3-(4-chlorophenyl)thiomorpholin-4-yl]-2-pyrrolidin-2-ylethanone

C16H21ClN2OS — CID 119793282

IUPAC1-[3-(4-chlorophenyl)thiomorpholin-4-yl]-2-pyrrolidin-2-ylethanone
SMILESO=C(CC1CCCN1)N1CCSCC1c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2OS/c17-13-5-3-12(4-6-13)15-11-21-9-8-19(15)16(20)10-14-2-1-7-18-14/h3-6,14-15,18H,1-2,7-11H2
InChIKeyOKTQONROAOULKV-UHFFFAOYSA-N
MW324.88 g/mol
LogP3.10
Rot. Bonds3

About 1-[3-(4-chlorophenyl)thiomorpholin-4-yl]-2-pyrrolidin-2-ylethanone

1-[3-(4-chlorophenyl)thiomorpholin-4-yl]-2-pyrrolidin-2-ylethanone (PubChem CID 119793282) has the molecular formula C16H21ClN2OS and a molecular weight of 324.88 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)thiomorpholin-4-yl]-2-pyrrolidin-2-ylethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)thiomorpholin-4-yl]-2-pyrrolidin-2-ylethanone
PubChem CID119793282
Molecular FormulaC16H21ClN2OS
Molecular Weight324.88 g/mol
Exact Mass324.11
IUPAC Name1-[3-(4-chlorophenyl)thiomorpholin-4-yl]-2-pyrrolidin-2-ylethanone
SMILESO=C(CC1CCCN1)N1CCSCC1c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2OS/c17-13-5-3-12(4-6-13)15-11-21-9-8-19(15)16(20)10-14-2-1-7-18-14/h3-6,14-15,18H,1-2,7-11H2
InChIKeyOKTQONROAOULKV-UHFFFAOYSA-N
XLogP3.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-chlorophenyl)azepan-1-yl]-2-pyrrolidin-2-ylethanone
CID 119792751
[3-(4-chlorophenyl)thiomorpholin-4-yl]-piperidin-4-ylmethanone
CID 119329037
7-amino-1-[3-(4-chlorophenyl)thiomorpholin-4-yl]heptan-1-one;hydrochloride
CID 119793251
1-[2-(4-fluorophenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119940114
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119936713
2-pyrrolidin-2-yl-1-thiomorpholin-4-ylethanone;hydrochloride
CID 119705182
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone
CID 119839004
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119700981
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119839003
N-[(4-chlorophenyl)methyl]-2-pyrrolidin-2-ylacetamide
CID 61372532
3-[(3S)-3-(4-chlorophenyl)thiomorpholine-4-carbonyl]-6-methyl-1H-pyridin-2-one
CID 95770521
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119935933

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)thiomorpholin-4-yl]-2-pyrrolidin-2-ylethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)thiomorpholin-4-yl]-2-pyrrolidin-2-ylethanone (CID 119793282) is 1-[3-(4-chlorophenyl)thiomorpholin-4-yl]-2-pyrrolidin-2-ylethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)thiomorpholin-4-yl]-2-pyrrolidin-2-ylethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)thiomorpholin-4-yl]-2-pyrrolidin-2-ylethanone is O=C(CC1CCCN1)N1CCSCC1c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)thiomorpholin-4-yl]-2-pyrrolidin-2-ylethanone?
The InChIKey is OKTQONROAOULKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2OS/c17-13-5-3-12(4-6-13)15-11-21-9-8-19(15)16(20)10-14-2-1-7-18-14/h3-6,14-15,18H,1-2,7-11H2.
What are the key properties of 1-[3-(4-chlorophenyl)thiomorpholin-4-yl]-2-pyrrolidin-2-ylethanone?
1-[3-(4-chlorophenyl)thiomorpholin-4-yl]-2-pyrrolidin-2-ylethanone has a molecular weight of 324.88 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)thiomorpholin-4-yl]-2-pyrrolidin-2-ylethanone is sourced from PubChem (CID 119793282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).