4-[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]benzonitrile

C18H25N3O2S — CID 75523914

IUPAC4-[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]benzonitrile
SMILESCC(c1ccc(C#N)cc1)N1CCC(N2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C18H25N3O2S/c1-15(17-4-2-16(14-19)3-5-17)20-8-6-18(7-9-20)21-10-12-24(22,23)13-11-21/h2-5,15,18H,6-13H2,1H3
InChIKeyLSJHDACYFVTWJP-UHFFFAOYSA-N
MW347.48 g/mol
LogP1.81
Rot. Bonds3

About 4-[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]benzonitrile

4-[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]benzonitrile (PubChem CID 75523914) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 4-[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]benzonitrile
PubChem CID75523914
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name4-[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]benzonitrile
SMILESCC(c1ccc(C#N)cc1)N1CCC(N2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C18H25N3O2S/c1-15(17-4-2-16(14-19)3-5-17)20-8-6-18(7-9-20)21-10-12-24(22,23)13-11-21/h2-5,15,18H,6-13H2,1H3
InChIKeyLSJHDACYFVTWJP-UHFFFAOYSA-N
XLogP1.81
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[4-(azetidin-3-yl)piperazin-1-yl]ethyl]benzonitrile
CID 66203853
4-[1-[4-(1-aminoethyl)piperidin-1-yl]ethyl]benzonitrile
CID 63596877
4-[(1R)-1-piperazin-1-ylethyl]benzonitrile
CID 93464434
4-[1-[(1-cyclopropylpiperidin-4-yl)amino]ethyl]benzonitrile
CID 43747068
4-[1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethyl]benzonitrile
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4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile
CID 55170195
4-[1-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]benzonitrile
CID 79736036
4-[1-(1-phenylethyl)piperidin-4-yl]thiomorpholine
CID 171335572
1-[1-(4-cyanophenyl)ethyl]pyrrolidine-3,4-dicarboxamide;hydrochloride
CID 175163146
4-[1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]aniline
CID 63171627
3-[1-(4-aminopiperidin-1-yl)ethyl]benzonitrile
CID 63990737
1-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid
CID 104599037

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]benzonitrile?
The IUPAC name of 4-[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]benzonitrile (CID 75523914) is 4-[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]benzonitrile is CC(c1ccc(C#N)cc1)N1CCC(N2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of 4-[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]benzonitrile?
The InChIKey is LSJHDACYFVTWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-15(17-4-2-16(14-19)3-5-17)20-8-6-18(7-9-20)21-10-12-24(22,23)13-11-21/h2-5,15,18H,6-13H2,1H3.
What are the key properties of 4-[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]benzonitrile?
4-[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]benzonitrile has a molecular weight of 347.48 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 75523914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).