(2S)-1-(4-acetylpiperazin-1-yl)-2-phenyl-2-thiomorpholin-4-ylethanone

C18H25N3O2S — CID 95151755

IUPAC(2S)-1-(4-acetylpiperazin-1-yl)-2-phenyl-2-thiomorpholin-4-ylethanone
SMILESCC(=O)N1CCN(C(=O)[C@H](c2ccccc2)N2CCSCC2)CC1
InChIInChI=1S/C18H25N3O2S/c1-15(22)19-7-9-21(10-8-19)18(23)17(16-5-3-2-4-6-16)20-11-13-24-14-12-20/h2-6,17H,7-14H2,1H3/t17-/m0/s1
InChIKeyYPNPARIXUJAIKA-KRWDZBQOSA-N
MW347.48 g/mol
LogP1.47
Rot. Bonds3

About (2S)-1-(4-acetylpiperazin-1-yl)-2-phenyl-2-thiomorpholin-4-ylethanone

(2S)-1-(4-acetylpiperazin-1-yl)-2-phenyl-2-thiomorpholin-4-ylethanone (PubChem CID 95151755) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is (2S)-1-(4-acetylpiperazin-1-yl)-2-phenyl-2-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name(2S)-1-(4-acetylpiperazin-1-yl)-2-phenyl-2-thiomorpholin-4-ylethanone
PubChem CID95151755
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name(2S)-1-(4-acetylpiperazin-1-yl)-2-phenyl-2-thiomorpholin-4-ylethanone
SMILESCC(=O)N1CCN(C(=O)[C@H](c2ccccc2)N2CCSCC2)CC1
InChIInChI=1S/C18H25N3O2S/c1-15(22)19-7-9-21(10-8-19)18(23)17(16-5-3-2-4-6-16)20-11-13-24-14-12-20/h2-6,17H,7-14H2,1H3/t17-/m0/s1
InChIKeyYPNPARIXUJAIKA-KRWDZBQOSA-N
XLogP1.47
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride
CID 119647225
(2R)-2-(4-acetylpiperazin-1-yl)-2-phenylacetamide
CID 51908871
1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride
CID 119412296
2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenyl-2-thiomorpholin-4-ylethanone
CID 119638181
N-(2-aminoethyl)-2-phenyl-2-thiomorpholin-4-ylacetamide
CID 119384567
1-[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone
CID 166318146
N-[2-(ethylamino)ethyl]-2-phenyl-2-thiomorpholin-4-ylacetamide
CID 119508146
1,2-dimorpholin-4-yl-2-phenylethanone
CID 657415
(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-2-phenylethanone
CID 22691647
1,2-dimorpholin-4-yl-2-phenylethanone;hydrochloride
CID 6603248
(2S)-2-(4-acetylpiperazin-1-yl)-N-cyclopropyl-2-phenylacetamide
CID 9033825

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-acetylpiperazin-1-yl)-2-phenyl-2-thiomorpholin-4-ylethanone?
The IUPAC name of (2S)-1-(4-acetylpiperazin-1-yl)-2-phenyl-2-thiomorpholin-4-ylethanone (CID 95151755) is (2S)-1-(4-acetylpiperazin-1-yl)-2-phenyl-2-thiomorpholin-4-ylethanone.
What is the SMILES notation for (2S)-1-(4-acetylpiperazin-1-yl)-2-phenyl-2-thiomorpholin-4-ylethanone?
The canonical SMILES for (2S)-1-(4-acetylpiperazin-1-yl)-2-phenyl-2-thiomorpholin-4-ylethanone is CC(=O)N1CCN(C(=O)[C@H](c2ccccc2)N2CCSCC2)CC1.
What is the InChIKey of (2S)-1-(4-acetylpiperazin-1-yl)-2-phenyl-2-thiomorpholin-4-ylethanone?
The InChIKey is YPNPARIXUJAIKA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-15(22)19-7-9-21(10-8-19)18(23)17(16-5-3-2-4-6-16)20-11-13-24-14-12-20/h2-6,17H,7-14H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-1-(4-acetylpiperazin-1-yl)-2-phenyl-2-thiomorpholin-4-ylethanone?
(2S)-1-(4-acetylpiperazin-1-yl)-2-phenyl-2-thiomorpholin-4-ylethanone has a molecular weight of 347.48 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-acetylpiperazin-1-yl)-2-phenyl-2-thiomorpholin-4-ylethanone is sourced from PubChem (CID 95151755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).