[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone

C18H26N2O3S — CID 47719992

IUPAC[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone
SMILESCCCc1ccc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C18H26N2O3S/c1-2-3-15-4-6-16(7-5-15)18(21)20-11-9-19(10-12-20)17-8-13-24(22,23)14-17/h4-7,17H,2-3,8-14H2,1H3
InChIKeyBOHPDVKIUCJBEC-UHFFFAOYSA-N
MW350.48 g/mol
LogP1.58
Rot. Bonds4

About [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone

[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone (PubChem CID 47719992) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone
PubChem CID47719992
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone
SMILESCCCc1ccc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C18H26N2O3S/c1-2-3-15-4-6-16(7-5-15)18(21)20-11-9-19(10-12-20)17-8-13-24(22,23)14-17/h4-7,17H,2-3,8-14H2,1H3
InChIKeyBOHPDVKIUCJBEC-UHFFFAOYSA-N
XLogP1.58
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 60594601
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 78809037
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(furan-3-yl)methanone
CID 47126271
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-(5-methyltetrazol-1-yl)phenyl]methanone
CID 95390918
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 56827963
(4-cyclopropylidenepiperidin-1-yl)-(4-propylphenyl)methanone
CID 121186842
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 134033973
(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone
CID 131702217
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 40804918
6-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-1-ethyl-3-methylquinoxalin-2-one
CID 26009570
[4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 102851595
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 70752368

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone?
The IUPAC name of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone (CID 47719992) is [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone.
What is the SMILES notation for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone?
The canonical SMILES for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone is CCCc1ccc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cc1.
What is the InChIKey of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone?
The InChIKey is BOHPDVKIUCJBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-2-3-15-4-6-16(7-5-15)18(21)20-11-9-19(10-12-20)17-8-13-24(22,23)14-17/h4-7,17H,2-3,8-14H2,1H3.
What are the key properties of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone?
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone has a molecular weight of 350.48 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone is sourced from PubChem (CID 47719992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).