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

C12H20N2O5S — CID 80519322

IUPAC2-[1,1-dioxo-4-(2-oxoazepan-4-yl)-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C1CCCNC(=O)C1
InChIInChI=1S/C12H20N2O5S/c15-11-6-9(2-1-3-13-11)14-4-5-20(18,19)8-10(14)7-12(16)17/h9-10H,1-8H2,(H,13,15)(H,16,17)
InChIKeyGBWZMZQROHKEGS-UHFFFAOYSA-N
MW304.37 g/mol
LogP-0.77
Rot. Bonds3

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

2-[1,1-dioxo-4-(2-oxoazepan-4-yl)-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80519322) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-(2-oxoazepan-4-yl)-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-(2-oxoazepan-4-yl)-1,4-thiazinan-3-yl]acetic acid
PubChem CID80519322
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name2-[1,1-dioxo-4-(2-oxoazepan-4-yl)-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C1CCCNC(=O)C1
InChIInChI=1S/C12H20N2O5S/c15-11-6-9(2-1-3-13-11)14-4-5-20(18,19)8-10(14)7-12(16)17/h9-10H,1-8H2,(H,13,15)(H,16,17)
InChIKeyGBWZMZQROHKEGS-UHFFFAOYSA-N
XLogP-0.77
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-hydroxycyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519404
2-[4-(3-ethylcyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519367
4-[2-(hydroxymethyl)piperidin-1-yl]azepan-2-one
CID 63887904
2-[1-(2-oxoazepan-4-yl)piperidin-3-yl]acetic acid
CID 63888494
2-[1,1-dioxo-4-(1-propylpiperidin-4-yl)-1,4-thiazinan-3-yl]acetic acid
CID 80520632
2-[4-(3,3-dimethylcyclopentyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80698925
4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one
CID 62896081
2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid
CID 80519378
1-(2-oxoazepan-4-yl)piperidine-3-carboxylic acid
CID 63888290
2-[4-(3-cyclopentylpropanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519075
2-[1,1-dioxo-4-(2,4,4-trimethylcyclopentyl)-1,4-thiazinan-3-yl]acetic acid
CID 106664282
2-[1,1-dioxo-4-(piperazine-1-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 80519480

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-(2-oxoazepan-4-yl)-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-(2-oxoazepan-4-yl)-1,4-thiazinan-3-yl]acetic acid (CID 80519322) is 2-[1,1-dioxo-4-(2-oxoazepan-4-yl)-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-4-(2-oxoazepan-4-yl)-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-(2-oxoazepan-4-yl)-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1C1CCCNC(=O)C1.
What is the InChIKey of 2-[1,1-dioxo-4-(2-oxoazepan-4-yl)-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is GBWZMZQROHKEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c15-11-6-9(2-1-3-13-11)14-4-5-20(18,19)8-10(14)7-12(16)17/h9-10H,1-8H2,(H,13,15)(H,16,17).
What are the key properties of 2-[1,1-dioxo-4-(2-oxoazepan-4-yl)-1,4-thiazinan-3-yl]acetic acid?
2-[1,1-dioxo-4-(2-oxoazepan-4-yl)-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 304.37 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-(2-oxoazepan-4-yl)-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80519322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).