1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile

C17H21N3O3S — CID 110312572

IUPAC1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)c2ccc(N3CCCCS3(=O)=O)cc2)CC1
InChIInChI=1S/C17H21N3O3S/c18-13-14-7-10-19(11-8-14)17(21)15-3-5-16(6-4-15)20-9-1-2-12-24(20,22)23/h3-6,14H,1-2,7-12H2
InChIKeyYCRHSLXLGDLRIO-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.99
Rot. Bonds2

About 1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile

1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile (PubChem CID 110312572) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile
PubChem CID110312572
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)c2ccc(N3CCCCS3(=O)=O)cc2)CC1
InChIInChI=1S/C17H21N3O3S/c18-13-14-7-10-19(11-8-14)17(21)15-3-5-16(6-4-15)20-9-1-2-12-24(20,22)23/h3-6,14H,1-2,7-12H2
InChIKeyYCRHSLXLGDLRIO-UHFFFAOYSA-N
XLogP1.99
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-chloro-5-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile
CID 110312578
methyl 1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carboxylate
CID 7685654
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-morpholin-4-ylmethanone
CID 18105399
N-[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperidin-4-yl]propane-1-sulfonamide
CID 55655289
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 7686080
ethyl (3R)-1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-3-carboxylate
CID 7685705
1-[4-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
CID 39381919
1-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carboxamide
CID 7686132
[4-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 5307516
1-[4-[4-(trifluoromethyl)phenyl]benzoyl]piperidine-4-carbonitrile
CID 118766885
[4-(1,1-dioxothiazinan-2-yl)phenyl]-(3-methylmorpholin-4-yl)methanone
CID 110309760
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]piperidine-4-carboxylic acid
CID 119349201

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile (CID 110312572) is 1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile is N#CC1CCN(C(=O)c2ccc(N3CCCCS3(=O)=O)cc2)CC1.
What is the InChIKey of 1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile?
The InChIKey is YCRHSLXLGDLRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c18-13-14-7-10-19(11-8-14)17(21)15-3-5-16(6-4-15)20-9-1-2-12-24(20,22)23/h3-6,14H,1-2,7-12H2.
What are the key properties of 1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile?
1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile has a molecular weight of 347.44 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 110312572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).