(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide

C20H31N3O4S — CID 97101210

IUPAC(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide
SMILESCCOc1ccc(N2CCN([C@@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C20H31N3O4S/c1-4-27-19-7-5-17(6-8-19)23-12-10-22(11-13-23)16(2)20(24)21(3)18-9-14-28(25,26)15-18/h5-8,16,18H,4,9-15H2,1-3H3/t16-,18-/m0/s1
InChIKeyWJJJXUPMMZFPCK-WMZOPIPTSA-N
MW409.55 g/mol
LogP1.24
Rot. Bonds6

About (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide

(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide (PubChem CID 97101210) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide
PubChem CID97101210
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide
SMILESCCOc1ccc(N2CCN([C@@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C20H31N3O4S/c1-4-27-19-7-5-17(6-8-19)23-12-10-22(11-13-23)16(2)20(24)21(3)18-9-14-28(25,26)15-18/h5-8,16,18H,4,9-15H2,1-3H3/t16-,18-/m0/s1
InChIKeyWJJJXUPMMZFPCK-WMZOPIPTSA-N
XLogP1.24
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-phenylpiperazin-1-yl)propanamide
CID 9250290
(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9442785
(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
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 8587184
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 8587178
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide
CID 30624291
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 129418914
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 9430213
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9248477
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 9060685
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-methylacetamide
CID 2317878

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide?
The IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide (CID 97101210) is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide.
What is the SMILES notation for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide?
The canonical SMILES for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide is CCOc1ccc(N2CCN([C@@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)CC2)cc1.
What is the InChIKey of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide?
The InChIKey is WJJJXUPMMZFPCK-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-4-27-19-7-5-17(6-8-19)23-12-10-22(11-13-23)16(2)20(24)21(3)18-9-14-28(25,26)15-18/h5-8,16,18H,4,9-15H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide?
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide has a molecular weight of 409.55 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 97101210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).