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

C12H21N3O5S — CID 83017768

IUPAC2-[1,1-dioxo-4-(piperidin-1-ylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)NN1CCCCC1
InChIInChI=1S/C12H21N3O5S/c16-11(17)8-10-9-21(19,20)7-6-15(10)12(18)13-14-4-2-1-3-5-14/h10H,1-9H2,(H,13,18)(H,16,17)
InChIKeyPNNNHSXQXPWMQC-UHFFFAOYSA-N
MW319.38 g/mol
LogP-0.33
Rot. Bonds3

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

2-[1,1-dioxo-4-(piperidin-1-ylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid (PubChem CID 83017768) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-(piperidin-1-ylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-(piperidin-1-ylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid
PubChem CID83017768
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name2-[1,1-dioxo-4-(piperidin-1-ylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)NN1CCCCC1
InChIInChI=1S/C12H21N3O5S/c16-11(17)8-10-9-21(19,20)7-6-15(10)12(18)13-14-4-2-1-3-5-14/h10H,1-9H2,(H,13,18)(H,16,17)
InChIKeyPNNNHSXQXPWMQC-UHFFFAOYSA-N
XLogP-0.33
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(but-2-ynylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 113464761
2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid
CID 80518672
2-[4-(1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518635
2-[1,1-dioxo-4-[2-(prop-2-ynylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid
CID 80519004
2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518720
2-[4-[ethyl(methyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518590
2-[4-(2-methylcyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518642
2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518843
2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518932
2-[4-(3-cyclopentylpropanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519075
2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518809
2-[1,1-dioxo-4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid
CID 80515100

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-(piperidin-1-ylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-(piperidin-1-ylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid (CID 83017768) is 2-[1,1-dioxo-4-(piperidin-1-ylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-4-(piperidin-1-ylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-(piperidin-1-ylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1C(=O)NN1CCCCC1.
What is the InChIKey of 2-[1,1-dioxo-4-(piperidin-1-ylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is PNNNHSXQXPWMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5S/c16-11(17)8-10-9-21(19,20)7-6-15(10)12(18)13-14-4-2-1-3-5-14/h10H,1-9H2,(H,13,18)(H,16,17).
What are the key properties of 2-[1,1-dioxo-4-(piperidin-1-ylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid?
2-[1,1-dioxo-4-(piperidin-1-ylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 319.38 g/mol, XLogP of -0.33, 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-(piperidin-1-ylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 83017768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).