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

C11H19N3O5S — CID 80519480

IUPAC2-[1,1-dioxo-4-(piperazine-1-carbonyl)-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)N1CCNCC1
InChIInChI=1S/C11H19N3O5S/c15-10(16)7-9-8-20(18,19)6-5-14(9)11(17)13-3-1-12-2-4-13/h9,12H,1-8H2,(H,15,16)
InChIKeyUFDAFALYUQBUHZ-UHFFFAOYSA-N
MW305.36 g/mol
LogP-1.41
Rot. Bonds2

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

2-[1,1-dioxo-4-(piperazine-1-carbonyl)-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80519480) has the molecular formula C11H19N3O5S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-(piperazine-1-carbonyl)-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-(piperazine-1-carbonyl)-1,4-thiazinan-3-yl]acetic acid
PubChem CID80519480
Molecular FormulaC11H19N3O5S
Molecular Weight305.36 g/mol
Exact Mass305.10
IUPAC Name2-[1,1-dioxo-4-(piperazine-1-carbonyl)-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)N1CCNCC1
InChIInChI=1S/C11H19N3O5S/c15-10(16)7-9-8-20(18,19)6-5-14(9)11(17)13-3-1-12-2-4-13/h9,12H,1-8H2,(H,15,16)
InChIKeyUFDAFALYUQBUHZ-UHFFFAOYSA-N
XLogP-1.41
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518773
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-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518720
2-[4-(4-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519002
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-[1,1-dioxo-4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid
CID 80515100
2-[4-[bis(prop-2-enyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80515081
2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80517167

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-(piperazine-1-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-(piperazine-1-carbonyl)-1,4-thiazinan-3-yl]acetic acid (CID 80519480) is 2-[1,1-dioxo-4-(piperazine-1-carbonyl)-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-4-(piperazine-1-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-(piperazine-1-carbonyl)-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1C(=O)N1CCNCC1.
What is the InChIKey of 2-[1,1-dioxo-4-(piperazine-1-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is UFDAFALYUQBUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O5S/c15-10(16)7-9-8-20(18,19)6-5-14(9)11(17)13-3-1-12-2-4-13/h9,12H,1-8H2,(H,15,16).
What are the key properties of 2-[1,1-dioxo-4-(piperazine-1-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
2-[1,1-dioxo-4-(piperazine-1-carbonyl)-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 305.36 g/mol, XLogP of -1.41, 2 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-(piperazine-1-carbonyl)-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80519480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).