2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]benzonitrile

C22H23N3O3S — CID 26009658

IUPAC2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccccc1C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H23N3O3S/c23-15-17-5-1-2-6-19(17)20-7-3-4-8-21(20)22(26)25-12-10-24(11-13-25)18-9-14-29(27,28)16-18/h1-8,18H,9-14,16H2/t18-/m0/s1
InChIKeyZACPANCDMWQONS-SFHVURJKSA-N
MW409.51 g/mol
LogP2.17
Rot. Bonds3

About 2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]benzonitrile

2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]benzonitrile (PubChem CID 26009658) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]benzonitrile
PubChem CID26009658
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccccc1C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H23N3O3S/c23-15-17-5-1-2-6-19(17)20-7-3-4-8-21(20)22(26)25-12-10-24(11-13-25)18-9-14-29(27,28)16-18/h1-8,18H,9-14,16H2/t18-/m0/s1
InChIKeyZACPANCDMWQONS-SFHVURJKSA-N
XLogP2.17
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 55384994
(2,3-dichlorophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 134033948
(2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 71944338
2-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 111561000
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(furan-3-yl)methanone
CID 47126271
2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzonitrile
CID 126811160
2-[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]benzonitrile
CID 51197855
2-[2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]benzonitrile
CID 51198255
3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile
CID 124890626
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 45356108
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 31909611
[5-(2-chlorophenyl)furan-2-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 8530152

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]benzonitrile?
The IUPAC name of 2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]benzonitrile (CID 26009658) is 2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]benzonitrile?
The canonical SMILES for 2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccccc1C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]benzonitrile?
The InChIKey is ZACPANCDMWQONS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3O3S/c23-15-17-5-1-2-6-19(17)20-7-3-4-8-21(20)22(26)25-12-10-24(11-13-25)18-9-14-29(27,28)16-18/h1-8,18H,9-14,16H2/t18-/m0/s1.
What are the key properties of 2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]benzonitrile?
2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]benzonitrile has a molecular weight of 409.51 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]benzonitrile is sourced from PubChem (CID 26009658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).