3-[[1-[(3R)-1,1-dioxothiolane-3-carbonyl]azetidin-3-yl]amino]benzonitrile

C15H17N3O3S — CID 164626449

IUPAC3-[[1-[(3R)-1,1-dioxothiolane-3-carbonyl]azetidin-3-yl]amino]benzonitrile
SMILESN#Cc1cccc(NC2CN(C(=O)[C@H]3CCS(=O)(=O)C3)C2)c1
InChIInChI=1S/C15H17N3O3S/c16-7-11-2-1-3-13(6-11)17-14-8-18(9-14)15(19)12-4-5-22(20,21)10-12/h1-3,6,12,14,17H,4-5,8-10H2/t12-/m0/s1
InChIKeyWLBFJBINFSNKGV-LBPRGKRZSA-N
MW319.39 g/mol
LogP0.62
Rot. Bonds3

About 3-[[1-[(3R)-1,1-dioxothiolane-3-carbonyl]azetidin-3-yl]amino]benzonitrile

3-[[1-[(3R)-1,1-dioxothiolane-3-carbonyl]azetidin-3-yl]amino]benzonitrile (PubChem CID 164626449) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-[[1-[(3R)-1,1-dioxothiolane-3-carbonyl]azetidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[1-[(3R)-1,1-dioxothiolane-3-carbonyl]azetidin-3-yl]amino]benzonitrile
PubChem CID164626449
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name3-[[1-[(3R)-1,1-dioxothiolane-3-carbonyl]azetidin-3-yl]amino]benzonitrile
SMILESN#Cc1cccc(NC2CN(C(=O)[C@H]3CCS(=O)(=O)C3)C2)c1
InChIInChI=1S/C15H17N3O3S/c16-7-11-2-1-3-13(6-11)17-14-8-18(9-14)15(19)12-4-5-22(20,21)10-12/h1-3,6,12,14,17H,4-5,8-10H2/t12-/m0/s1
InChIKeyWLBFJBINFSNKGV-LBPRGKRZSA-N
XLogP0.62
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[1-[(3R)-1,1-dioxothiolane-3-carbonyl]azetidin-3-yl]amino]benzonitrile with MolForge

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Related Compounds

N-(3-cyanophenyl)-5-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109237328
4-N-(3-cyanophenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-dicarboxamide
CID 109149252
4-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazine-1-carbonyl]benzonitrile
CID 25403268
3-(cyclododecylamino)benzonitrile
CID 63422717
N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9269904
N-(3-ethynylphenyl)-1,1-dioxothian-4-amine
CID 43511415
3-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile
CID 62981268
3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile
CID 124512100
3-cyano-N-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]benzamide
CID 95051706
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]benzonitrile
CID 115997321
N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
CID 109331355

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3R)-1,1-dioxothiolane-3-carbonyl]azetidin-3-yl]amino]benzonitrile?
The IUPAC name of 3-[[1-[(3R)-1,1-dioxothiolane-3-carbonyl]azetidin-3-yl]amino]benzonitrile (CID 164626449) is 3-[[1-[(3R)-1,1-dioxothiolane-3-carbonyl]azetidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[1-[(3R)-1,1-dioxothiolane-3-carbonyl]azetidin-3-yl]amino]benzonitrile?
The canonical SMILES for 3-[[1-[(3R)-1,1-dioxothiolane-3-carbonyl]azetidin-3-yl]amino]benzonitrile is N#Cc1cccc(NC2CN(C(=O)[C@H]3CCS(=O)(=O)C3)C2)c1.
What is the InChIKey of 3-[[1-[(3R)-1,1-dioxothiolane-3-carbonyl]azetidin-3-yl]amino]benzonitrile?
The InChIKey is WLBFJBINFSNKGV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N3O3S/c16-7-11-2-1-3-13(6-11)17-14-8-18(9-14)15(19)12-4-5-22(20,21)10-12/h1-3,6,12,14,17H,4-5,8-10H2/t12-/m0/s1.
What are the key properties of 3-[[1-[(3R)-1,1-dioxothiolane-3-carbonyl]azetidin-3-yl]amino]benzonitrile?
3-[[1-[(3R)-1,1-dioxothiolane-3-carbonyl]azetidin-3-yl]amino]benzonitrile has a molecular weight of 319.39 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3R)-1,1-dioxothiolane-3-carbonyl]azetidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 164626449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).