4-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazine-1-carbonyl]benzonitrile

C17H19N3O4S — CID 25403268

IUPAC4-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C17H19N3O4S/c18-11-13-1-3-14(4-2-13)16(21)19-6-8-20(9-7-19)17(22)15-5-10-25(23,24)12-15/h1-4,15H,5-10,12H2/t15-/m0/s1
InChIKeySVFBRZFRLOZFJY-HNNXBMFYSA-N
MW361.42 g/mol
LogP0.28
Rot. Bonds2

About 4-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazine-1-carbonyl]benzonitrile

4-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 25403268) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazine-1-carbonyl]benzonitrile
PubChem CID25403268
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name4-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C17H19N3O4S/c18-11-13-1-3-14(4-2-13)16(21)19-6-8-20(9-7-19)17(22)15-5-10-25(23,24)12-15/h1-4,15H,5-10,12H2/t15-/m0/s1
InChIKeySVFBRZFRLOZFJY-HNNXBMFYSA-N
XLogP0.28
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 35623501
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
[4-(3-chlorobenzoyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 119032218
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile
CID 49063506
[4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 25328346
3-[[1-[(3R)-1,1-dioxothiolane-3-carbonyl]azetidin-3-yl]amino]benzonitrile
CID 164626449
3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110797001
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530
cyclohexyl-[4-(4-methylbenzoyl)piperazin-1-yl]methanone
CID 110346969
4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7123831
2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazine-1-carbonyl]benzonitrile (CID 25403268) is 4-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1.
What is the InChIKey of 4-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is SVFBRZFRLOZFJY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c18-11-13-1-3-14(4-2-13)16(21)19-6-8-20(9-7-19)17(22)15-5-10-25(23,24)12-15/h1-4,15H,5-10,12H2/t15-/m0/s1.
What are the key properties of 4-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazine-1-carbonyl]benzonitrile?
4-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 361.42 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 25403268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).