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

C21H25N3O3S — CID 71944338

IUPAC(2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Nc1ccccc1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C21H25N3O3S/c25-21(19-8-4-5-9-20(19)22-17-6-2-1-3-7-17)24-13-11-23(12-14-24)18-10-15-28(26,27)16-18/h1-9,18,22H,10-16H2
InChIKeyAZGWLTZLHICYMZ-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.38
Rot. Bonds4

About (2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone

(2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone (PubChem CID 71944338) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is (2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
PubChem CID71944338
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name(2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Nc1ccccc1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C21H25N3O3S/c25-21(19-8-4-5-9-20(19)22-17-6-2-1-3-7-17)24-13-11-23(12-14-24)18-10-15-28(26,27)16-18/h1-9,18,22H,10-16H2
InChIKeyAZGWLTZLHICYMZ-UHFFFAOYSA-N
XLogP2.38
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(difluoromethoxy)anilino]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 55396603
(2,3-dichlorophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 134033948
(4-aminopiperidin-1-yl)-(2-anilinophenyl)methanone
CID 119373306
2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]benzonitrile
CID 26009658
(2-anilinophenyl)-(azepan-1-yl)methanone
CID 25352843
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 55384994
N-benzyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 24664554
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 31429655
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 31429653
2-anilino-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 27710336
4-(1,1-dioxothiolan-3-yl)-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 24616441
(4-cyclopentylpiperazin-1-yl)-[2-(methylamino)phenyl]methanone
CID 62368670

Frequently Asked Questions

What is the IUPAC name of (2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone (CID 71944338) is (2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone is O=C(c1ccccc1Nc1ccccc1)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of (2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The InChIKey is AZGWLTZLHICYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c25-21(19-8-4-5-9-20(19)22-17-6-2-1-3-7-17)24-13-11-23(12-14-24)18-10-15-28(26,27)16-18/h1-9,18,22H,10-16H2.
What are the key properties of (2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
(2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone has a molecular weight of 399.52 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 71944338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).