[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate

C17H23N3O5S — CID 7702711

IUPAC[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)c1cnccn1
InChIInChI=1S/C17H23N3O5S/c21-16(11-25-17(22)15-10-18-7-8-19-15)20(13-4-2-1-3-5-13)14-6-9-26(23,24)12-14/h7-8,10,13-14H,1-6,9,11-12H2/t14-/m0/s1
InChIKeyXYQTYNTWNNGMRE-AWEZNQCLSA-N
MW381.45 g/mol
LogP0.98
Rot. Bonds5

About [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate

[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 7702711) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID7702711
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)c1cnccn1
InChIInChI=1S/C17H23N3O5S/c21-16(11-25-17(22)15-10-18-7-8-19-15)20(13-4-2-1-3-5-13)14-6-9-26(23,24)12-14/h7-8,10,13-14H,1-6,9,11-12H2/t14-/m0/s1
InChIKeyXYQTYNTWNNGMRE-AWEZNQCLSA-N
XLogP0.98
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate with MolForge

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Related Compounds

[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7889742
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7890733
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478334
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate
CID 42978566
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045623
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 51482736
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602691
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7873265
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 51610872
[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 25437503
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7664099
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 55390074

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate (CID 7702711) is [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate is O=C(OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)c1cnccn1.
What is the InChIKey of [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is XYQTYNTWNNGMRE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O5S/c21-16(11-25-17(22)15-10-18-7-8-19-15)20(13-4-2-1-3-5-13)14-6-9-26(23,24)12-14/h7-8,10,13-14H,1-6,9,11-12H2/t14-/m0/s1.
What are the key properties of [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate?
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 7702711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).