3-cyano-N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]benzamide

C17H21N3O3S — CID 95290887

IUPAC3-cyano-N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]benzamide
SMILESN#Cc1cccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCCCC2)c1
InChIInChI=1S/C17H21N3O3S/c18-10-13-5-4-6-14(9-13)17(21)19-15-11-24(22,23)12-16(15)20-7-2-1-3-8-20/h4-6,9,15-16H,1-3,7-8,11-12H2,(H,19,21)/t15-,16+/m1/s1
InChIKeyYGVYZSGVQDLRDY-CVEARBPZSA-N
MW347.44 g/mol
LogP0.94
Rot. Bonds3

About 3-cyano-N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]benzamide

3-cyano-N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]benzamide (PubChem CID 95290887) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-cyano-N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]benzamide
PubChem CID95290887
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name3-cyano-N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]benzamide
SMILESN#Cc1cccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCCCC2)c1
InChIInChI=1S/C17H21N3O3S/c18-10-13-5-4-6-14(9-13)17(21)19-15-11-24(22,23)12-16(15)20-7-2-1-3-8-20/h4-6,9,15-16H,1-3,7-8,11-12H2,(H,19,21)/t15-,16+/m1/s1
InChIKeyYGVYZSGVQDLRDY-CVEARBPZSA-N
XLogP0.94
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-cyano-N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]benzamide with MolForge

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Related Compounds

N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]naphthalene-1-carboxamide
CID 97017849
N-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]furan-2-carboxamide
CID 95327047
3-cyano-N-(1,1-dioxothian-3-yl)benzamide
CID 63922155
N-[(3R,4S)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-6-methylpyridine-2-carboxamide
CID 95288837
3-cyano-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 9404837
3-cyano-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]benzamide
CID 11920013
N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 95352761
3-cyano-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 110712456
3-cyano-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide
CID 43066723
3-cyano-N-(2-methoxycyclopentyl)benzamide
CID 62088957
3-cyano-N-[1-(oxolane-2-carbonyl)piperidin-4-yl]benzamide
CID 110819738
3-(4-piperidin-1-ylpiperidine-1-carbonyl)benzonitrile
CID 51090890

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]benzamide?
The IUPAC name of 3-cyano-N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]benzamide (CID 95290887) is 3-cyano-N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]benzamide?
The canonical SMILES for 3-cyano-N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]benzamide is N#Cc1cccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCCCC2)c1.
What is the InChIKey of 3-cyano-N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]benzamide?
The InChIKey is YGVYZSGVQDLRDY-CVEARBPZSA-N. The full InChI is InChI=1S/C17H21N3O3S/c18-10-13-5-4-6-14(9-13)17(21)19-15-11-24(22,23)12-16(15)20-7-2-1-3-8-20/h4-6,9,15-16H,1-3,7-8,11-12H2,(H,19,21)/t15-,16+/m1/s1.
What are the key properties of 3-cyano-N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]benzamide?
3-cyano-N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]benzamide has a molecular weight of 347.44 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]benzamide is sourced from PubChem (CID 95290887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).