2-[1,1-dioxo-4-(2-pyridin-4-ylethyl)-1,4-thiazinan-3-yl]acetic acid

C13H18N2O4S — CID 80519546

IUPAC2-[1,1-dioxo-4-(2-pyridin-4-ylethyl)-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1CCc1ccncc1
InChIInChI=1S/C13H18N2O4S/c16-13(17)9-12-10-20(18,19)8-7-15(12)6-3-11-1-4-14-5-2-11/h1-2,4-5,12H,3,6-10H2,(H,16,17)
InChIKeyLWOCQWNMMHWEJT-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.20
Rot. Bonds5

About 2-[1,1-dioxo-4-(2-pyridin-4-ylethyl)-1,4-thiazinan-3-yl]acetic acid

2-[1,1-dioxo-4-(2-pyridin-4-ylethyl)-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80519546) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-(2-pyridin-4-ylethyl)-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-(2-pyridin-4-ylethyl)-1,4-thiazinan-3-yl]acetic acid
PubChem CID80519546
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-[1,1-dioxo-4-(2-pyridin-4-ylethyl)-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1CCc1ccncc1
InChIInChI=1S/C13H18N2O4S/c16-13(17)9-12-10-20(18,19)8-7-15(12)6-3-11-1-4-14-5-2-11/h1-2,4-5,12H,3,6-10H2,(H,16,17)
InChIKeyLWOCQWNMMHWEJT-UHFFFAOYSA-N
XLogP0.20
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]acetic acid
CID 61372298
2-[4-(6-hydroxyhexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 107704635
2-[4-[3-(dimethylamino)-3-oxopropyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519388
2-[4-(3-hydroxy-3-methylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80520702
2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 106759004
2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 103090493
2-[4-(4-methoxybutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 113437010
2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 83094714
2-[4-(furan-2-ylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519596
2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 104669846
2-[4-[(4-methylsulfanylphenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80516540
2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid
CID 80519378

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-(2-pyridin-4-ylethyl)-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-(2-pyridin-4-ylethyl)-1,4-thiazinan-3-yl]acetic acid (CID 80519546) is 2-[1,1-dioxo-4-(2-pyridin-4-ylethyl)-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-4-(2-pyridin-4-ylethyl)-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-(2-pyridin-4-ylethyl)-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1CCc1ccncc1.
What is the InChIKey of 2-[1,1-dioxo-4-(2-pyridin-4-ylethyl)-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is LWOCQWNMMHWEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c16-13(17)9-12-10-20(18,19)8-7-15(12)6-3-11-1-4-14-5-2-11/h1-2,4-5,12H,3,6-10H2,(H,16,17).
What are the key properties of 2-[1,1-dioxo-4-(2-pyridin-4-ylethyl)-1,4-thiazinan-3-yl]acetic acid?
2-[1,1-dioxo-4-(2-pyridin-4-ylethyl)-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 298.36 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-(2-pyridin-4-ylethyl)-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80519546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).