ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[3-(benzylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate

C41H44ClN9O6S — CID 157189921

IUPACethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[3-(benzylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NCc3ccccc3)C2)nc1C.CCOC(=O)c1cnc(N2CCN(C(=S)NC(=O)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C21H23N5O3.C20H21ClN4O3S/c1-3-29-20(27)18-9-16(10-22)19(24-14(18)2)26-12-17(13-26)25-21(28)23-11-15-7-5-4-6-8-15;1-2-28-19(27)15-12-16(21)17(22-13-15)24-8-10-25(11-9-24)20(29)23-18(26)14-6-4-3-5-7-14/h4-9,17H,3,11-13H2,1-2H3,(H2,23,25,28);3-7,12-13H,2,8-11H2,1H3,(H,23,26,29)
InChIKeyAPOSKJODOQPCSL-UHFFFAOYSA-N
MW826.38 g/mol
LogP4.88
Rot. Bonds10

About ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[3-(benzylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate

ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[3-(benzylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 157189921) has the molecular formula C41H44ClN9O6S and a molecular weight of 826.38 g/mol. Its IUPAC name is ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[3-(benzylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[3-(benzylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID157189921
Molecular FormulaC41H44ClN9O6S
Molecular Weight826.38 g/mol
Exact Mass825.28
IUPAC Nameethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[3-(benzylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NCc3ccccc3)C2)nc1C.CCOC(=O)c1cnc(N2CCN(C(=S)NC(=O)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C21H23N5O3.C20H21ClN4O3S/c1-3-29-20(27)18-9-16(10-22)19(24-14(18)2)26-12-17(13-26)25-21(28)23-11-15-7-5-4-6-8-15;1-2-28-19(27)15-12-16(21)17(22-13-15)24-8-10-25(11-9-24)20(29)23-18(26)14-6-4-3-5-7-14/h4-9,17H,3,11-13H2,1-2H3,(H2,23,25,28);3-7,12-13H,2,8-11H2,1H3,(H,23,26,29)
InChIKeyAPOSKJODOQPCSL-UHFFFAOYSA-N
XLogP4.88
TPSA182.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.38
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[3-(benzylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[3-(benzylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[3-(benzylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (CID 157189921) is ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[3-(benzylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[3-(benzylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[3-(benzylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NCc3ccccc3)C2)nc1C.CCOC(=O)c1cnc(N2CCN(C(=S)NC(=O)c3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[3-(benzylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is APOSKJODOQPCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3.C20H21ClN4O3S/c1-3-29-20(27)18-9-16(10-22)19(24-14(18)2)26-12-17(13-26)25-21(28)23-11-15-7-5-4-6-8-15;1-2-28-19(27)15-12-16(21)17(22-13-15)24-8-10-25(11-9-24)20(29)23-18(26)14-6-4-3-5-7-14/h4-9,17H,3,11-13H2,1-2H3,(H2,23,25,28);3-7,12-13H,2,8-11H2,1H3,(H,23,26,29).
What are the key properties of ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[3-(benzylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[3-(benzylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 826.38 g/mol, XLogP of 4.88, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[3-(benzylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 157189921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).