4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol

C15H22N2O4S — CID 4798798

IUPAC4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESCOc1ccc(N2CCN(C3CS(=O)(=O)CC3O)CC2)cc1
InChIInChI=1S/C15H22N2O4S/c1-21-13-4-2-12(3-5-13)16-6-8-17(9-7-16)14-10-22(19,20)11-15(14)18/h2-5,14-15,18H,6-11H2,1H3
InChIKeyCOPNSOACXAOPIP-UHFFFAOYSA-N
MW326.42 g/mol
LogP-0.02
Rot. Bonds3

About 4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol

4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol (PubChem CID 4798798) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
PubChem CID4798798
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESCOc1ccc(N2CCN(C3CS(=O)(=O)CC3O)CC2)cc1
InChIInChI=1S/C15H22N2O4S/c1-21-13-4-2-12(3-5-13)16-6-8-17(9-7-16)14-10-22(19,20)11-15(14)18/h2-5,14-15,18H,6-11H2,1H3
InChIKeyCOPNSOACXAOPIP-UHFFFAOYSA-N
XLogP-0.02
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
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

4-[4-(3-methylphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 60703870
1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 124647908
(3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol
CID 51889324
(3aS,6aS)-3-(4-methoxyphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 7119744
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 8587401
tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
CID 142698793
(4aR,7aS)-4-(4-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 22690171
1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2,4,4-tetramethylcyclobutan-1-ol
CID 54404990
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 75443816
4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde
CID 99976976
1-(4-methoxyphenyl)piperidine
CID 10130315
(3aS,6aS)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 8833557

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol (CID 4798798) is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol is COc1ccc(N2CCN(C3CS(=O)(=O)CC3O)CC2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The InChIKey is COPNSOACXAOPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-21-13-4-2-12(3-5-13)16-6-8-17(9-7-16)14-10-22(19,20)11-15(14)18/h2-5,14-15,18H,6-11H2,1H3.
What are the key properties of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol has a molecular weight of 326.42 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 4798798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).