2-[4-[2-cyanoethyl(ethyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C12H19N3O5S — CID 80516384

IUPAC2-[4-[2-cyanoethyl(ethyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCCN(CCC#N)C(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C12H19N3O5S/c1-2-14(5-3-4-13)12(18)15-6-7-21(19,20)9-10(15)8-11(16)17/h10H,2-3,5-9H2,1H3,(H,16,17)
InChIKeyKQZAYWGTFWYVAQ-UHFFFAOYSA-N
MW317.37 g/mol
LogP-0.08
Rot. Bonds5

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

2-[4-[2-cyanoethyl(ethyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80516384) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[4-[2-cyanoethyl(ethyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-cyanoethyl(ethyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80516384
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name2-[4-[2-cyanoethyl(ethyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCCN(CCC#N)C(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C12H19N3O5S/c1-2-14(5-3-4-13)12(18)15-6-7-21(19,20)9-10(15)8-11(16)17/h10H,2-3,5-9H2,1H3,(H,16,17)
InChIKeyKQZAYWGTFWYVAQ-UHFFFAOYSA-N
XLogP-0.08
TPSA118.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[ethyl(methyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518590
2-[4-[bis(prop-2-enyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80515081
2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid
CID 80518672
2-[4-[2-(diethylamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519368
2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518932
2-[4-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80516214
2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518720
2-[4-[2-cyanoethyl(ethyl)carbamoyl]morpholin-2-yl]acetic acid
CID 66433326
2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518843
2-[4-(2-methylcyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518642
2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518809
2-[4-(1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518635

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyanoethyl(ethyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-cyanoethyl(ethyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80516384) is 2-[4-[2-cyanoethyl(ethyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-cyanoethyl(ethyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-cyanoethyl(ethyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is CCN(CCC#N)C(=O)N1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-[2-cyanoethyl(ethyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is KQZAYWGTFWYVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-2-14(5-3-4-13)12(18)15-6-7-21(19,20)9-10(15)8-11(16)17/h10H,2-3,5-9H2,1H3,(H,16,17).
What are the key properties of 2-[4-[2-cyanoethyl(ethyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-[2-cyanoethyl(ethyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 317.37 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-cyanoethyl(ethyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80516384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).