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

C14H21N3O2S — CID 61058786

IUPAC2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]aniline
SMILESNc1ccccc1N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C14H21N3O2S/c15-13-3-1-2-4-14(13)17-8-6-16(7-9-17)12-5-10-20(18,19)11-12/h1-4,12H,5-11,15H2
InChIKeyKNHZGAHAISZECO-UHFFFAOYSA-N
MW295.41 g/mol
LogP0.58
Rot. Bonds2

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

2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]aniline (PubChem CID 61058786) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]aniline
PubChem CID61058786
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]aniline
SMILESNc1ccccc1N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C14H21N3O2S/c15-13-3-1-2-4-14(13)17-8-6-16(7-9-17)12-5-10-20(18,19)11-12/h1-4,12H,5-11,15H2
InChIKeyKNHZGAHAISZECO-UHFFFAOYSA-N
XLogP0.58
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 7304650
(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 32618855
(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 32618864
4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid
CID 52983630
3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 56810040
3-(4-cyclopropylpiperazin-1-yl)-2-methylaniline
CID 55147181
2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 8620858
3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile
CID 124890626
3-[4-(azetidin-3-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 66203857
N-benzyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 24664554
(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 134033946
1-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903025

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]aniline?
The IUPAC name of 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]aniline (CID 61058786) is 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]aniline.
What is the SMILES notation for 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]aniline?
The canonical SMILES for 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]aniline is Nc1ccccc1N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]aniline?
The InChIKey is KNHZGAHAISZECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c15-13-3-1-2-4-14(13)17-8-6-16(7-9-17)12-5-10-20(18,19)11-12/h1-4,12H,5-11,15H2.
What are the key properties of 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]aniline?
2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]aniline has a molecular weight of 295.41 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]aniline is sourced from PubChem (CID 61058786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).