(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide

C19H28FN3O3S — CID 25393057

IUPAC(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
SMILESCCN(C(=O)[C@H](C)N1CCN(c2ccccc2F)CC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H28FN3O3S/c1-3-23(16-8-13-27(25,26)14-16)19(24)15(2)21-9-11-22(12-10-21)18-7-5-4-6-17(18)20/h4-7,15-16H,3,8-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyCNLJKZYDPIEWLE-HOTGVXAUSA-N
MW397.52 g/mol
LogP1.37
Rot. Bonds5

About (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide

(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide (PubChem CID 25393057) has the molecular formula C19H28FN3O3S and a molecular weight of 397.52 g/mol. Its IUPAC name is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
PubChem CID25393057
Molecular FormulaC19H28FN3O3S
Molecular Weight397.52 g/mol
Exact Mass397.18
IUPAC Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
SMILESCCN(C(=O)[C@H](C)N1CCN(c2ccccc2F)CC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H28FN3O3S/c1-3-23(16-8-13-27(25,26)14-16)19(24)15(2)21-9-11-22(12-10-21)18-7-5-4-6-17(18)20/h4-7,15-16H,3,8-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyCNLJKZYDPIEWLE-HOTGVXAUSA-N
XLogP1.37
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
CID 25377498
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
CID 25377512
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 51224502
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-phenylpiperazin-1-yl)propanamide
CID 9250290
2-[4-(2-fluorophenyl)piperazin-1-yl]pentan-3-one
CID 64868635
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9431621
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide
CID 26299628
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride
CID 120775248
3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108989871
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methylpropyl)propanamide
CID 46043414
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]acetamide
CID 26685999
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide
CID 97101210

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide (CID 25393057) is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide is CCN(C(=O)[C@H](C)N1CCN(c2ccccc2F)CC1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide?
The InChIKey is CNLJKZYDPIEWLE-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H28FN3O3S/c1-3-23(16-8-13-27(25,26)14-16)19(24)15(2)21-9-11-22(12-10-21)18-7-5-4-6-17(18)20/h4-7,15-16H,3,8-14H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide?
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide has a molecular weight of 397.52 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 25393057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).