[4-(2-aminoethyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

C14H20N2O3S — CID 102883272

IUPAC[4-(2-aminoethyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1ccc(CCN)cc1
InChIInChI=1S/C14H20N2O3S/c1-11-10-20(18,19)9-8-16(11)14(17)13-4-2-12(3-5-13)6-7-15/h2-5,11H,6-10,15H2,1H3
InChIKeyVKOGCARWIQTFKJ-UHFFFAOYSA-N
MW296.39 g/mol
LogP0.45
Rot. Bonds3

About [4-(2-aminoethyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

[4-(2-aminoethyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 102883272) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is [4-(2-aminoethyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-aminoethyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID102883272
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name[4-(2-aminoethyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1ccc(CCN)cc1
InChIInChI=1S/C14H20N2O3S/c1-11-10-20(18,19)9-8-16(11)14(17)13-4-2-12(3-5-13)6-7-15/h2-5,11H,6-10,15H2,1H3
InChIKeyVKOGCARWIQTFKJ-UHFFFAOYSA-N
XLogP0.45
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [4-(2-aminoethyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 102883272) is [4-(2-aminoethyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [4-(2-aminoethyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [4-(2-aminoethyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is CC1CS(=O)(=O)CCN1C(=O)c1ccc(CCN)cc1.
What is the InChIKey of [4-(2-aminoethyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is VKOGCARWIQTFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-11-10-20(18,19)9-8-16(11)14(17)13-4-2-12(3-5-13)6-7-15/h2-5,11H,6-10,15H2,1H3.
What are the key properties of [4-(2-aminoethyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[4-(2-aminoethyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 296.39 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 102883272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).