methyl 1-[2-(cyclohexylamino)-2-oxoethyl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxopyridine-3-carboxylate

C19H27N3O6S — CID 164669122

IUPACmethyl 1-[2-(cyclohexylamino)-2-oxoethyl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(N2CCS(=O)(=O)CC2)c(=O)n(CC(=O)NC2CCCCC2)c1
InChIInChI=1S/C19H27N3O6S/c1-28-19(25)14-11-16(21-7-9-29(26,27)10-8-21)18(24)22(12-14)13-17(23)20-15-5-3-2-4-6-15/h11-12,15H,2-10,13H2,1H3,(H,20,23)
InChIKeyFTVVSJYWDJERQF-UHFFFAOYSA-N
MW425.51 g/mol
LogP0.32
Rot. Bonds5

About methyl 1-[2-(cyclohexylamino)-2-oxoethyl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxopyridine-3-carboxylate

methyl 1-[2-(cyclohexylamino)-2-oxoethyl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxopyridine-3-carboxylate (PubChem CID 164669122) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is methyl 1-[2-(cyclohexylamino)-2-oxoethyl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(cyclohexylamino)-2-oxoethyl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxopyridine-3-carboxylate
PubChem CID164669122
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Namemethyl 1-[2-(cyclohexylamino)-2-oxoethyl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(N2CCS(=O)(=O)CC2)c(=O)n(CC(=O)NC2CCCCC2)c1
InChIInChI=1S/C19H27N3O6S/c1-28-19(25)14-11-16(21-7-9-29(26,27)10-8-21)18(24)22(12-14)13-17(23)20-15-5-3-2-4-6-15/h11-12,15H,2-10,13H2,1H3,(H,20,23)
InChIKeyFTVVSJYWDJERQF-UHFFFAOYSA-N
XLogP0.32
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 1-[2-(cyclohexylamino)-2-oxoethyl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxopyridine-3-carboxylate with MolForge

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Related Compounds

methyl 1-[2-(cyclopentylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylate
CID 24609506
N-cyclooctyl-2-(5-methoxy-2-methyl-4-oxo-1-pyridinyl)acetamide
CID 91639863
N-cyclopentyl-2-[5-methoxy-4-oxo-2-(piperidin-1-ylmethyl)-1-pyridinyl]acetamide
CID 44826930
[2-(cyclohexylamino)-2-oxoethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
CID 55998967
N-cyclooctyl-2-(5-methoxy-2,4-dioxopyrimidin-1-yl)acetamide
CID 154787984
methyl 1-[2-(cycloheptylamino)-2-oxoethyl]indole-3-carboxylate
CID 848129
methyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-3-carboxylate
CID 645611
N-cycloheptyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60734726
methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942636
N-cycloheptyl-2-(1-oxoisoquinolin-2-yl)acetamide
CID 22334244
methyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate
CID 113176252
N-cyclohexyl-2-(2-oxo-3-propylimidazol-1-yl)acetamide
CID 116624888

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(cyclohexylamino)-2-oxoethyl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-(cyclohexylamino)-2-oxoethyl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxopyridine-3-carboxylate (CID 164669122) is methyl 1-[2-(cyclohexylamino)-2-oxoethyl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(cyclohexylamino)-2-oxoethyl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(cyclohexylamino)-2-oxoethyl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxopyridine-3-carboxylate is COC(=O)c1cc(N2CCS(=O)(=O)CC2)c(=O)n(CC(=O)NC2CCCCC2)c1.
What is the InChIKey of methyl 1-[2-(cyclohexylamino)-2-oxoethyl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxopyridine-3-carboxylate?
The InChIKey is FTVVSJYWDJERQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-28-19(25)14-11-16(21-7-9-29(26,27)10-8-21)18(24)22(12-14)13-17(23)20-15-5-3-2-4-6-15/h11-12,15H,2-10,13H2,1H3,(H,20,23).
What are the key properties of methyl 1-[2-(cyclohexylamino)-2-oxoethyl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxopyridine-3-carboxylate?
methyl 1-[2-(cyclohexylamino)-2-oxoethyl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxopyridine-3-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(cyclohexylamino)-2-oxoethyl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 164669122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).