ethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate

C19H27N3O5S — CID 56516688

IUPACethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(c2ccccc2)N2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C19H27N3O5S/c1-2-27-19(24)22-10-8-21(9-11-22)18(23)17(16-6-4-3-5-7-16)20-12-14-28(25,26)15-13-20/h3-7,17H,2,8-15H2,1H3
InChIKeyPMYZEYIKHLDVKJ-UHFFFAOYSA-N
MW409.51 g/mol
LogP0.76
Rot. Bonds4

About ethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate

ethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate (PubChem CID 56516688) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is ethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate
PubChem CID56516688
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Nameethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(c2ccccc2)N2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C19H27N3O5S/c1-2-27-19(24)22-10-8-21(9-11-22)18(23)17(16-6-4-3-5-7-16)20-12-14-28(25,26)15-13-20/h3-7,17H,2,8-15H2,1H3
InChIKeyPMYZEYIKHLDVKJ-UHFFFAOYSA-N
XLogP0.76
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate
CID 56516870
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone
CID 56540796
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]-N-pentylpiperidine-4-carboxamide
CID 56573027
ethyl 4-[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]piperazine-1-carboxylate
CID 8543837
ethyl 4-(2-hydroxy-2-phenylethyl)piperazine-1-carboxylate
CID 3269514
ethyl 4-[(2S)-2-hydroxy-2-phenylethyl]piperazine-1-carboxylate
CID 2106477
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone
CID 56516579
(2R)-N-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 94825159
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-phenylethanone
CID 56504652
tert-butyl 4-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)piperazine-1-carboxylate
CID 60587742
(2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one
CID 94888789
ethyl 4-(benzhydrylcarbamoyl)piperazine-1-carboxylate
CID 108867581

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate (CID 56516688) is ethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(c2ccccc2)N2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of ethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate?
The InChIKey is PMYZEYIKHLDVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-2-27-19(24)22-10-8-21(9-11-22)18(23)17(16-6-4-3-5-7-16)20-12-14-28(25,26)15-13-20/h3-7,17H,2,8-15H2,1H3.
What are the key properties of ethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 56516688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).