methyl 4-[3-[3-cyano-2-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]sulfanyl-6-oxo-1H-pyridin-4-yl]phenyl]piperazine-1-carboxylate

C20H24N8O3S — CID 176980335

IUPACmethyl 4-[3-[3-cyano-2-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]sulfanyl-6-oxo-1H-pyridin-4-yl]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2cccc(-c3cc(=O)[nH]c(SC/C(=N/N)NN)c3C#N)c2)CC1
InChIInChI=1S/C20H24N8O3S/c1-31-20(30)28-7-5-27(6-8-28)14-4-2-3-13(9-14)15-10-18(29)24-19(16(15)11-21)32-12-17(25-22)26-23/h2-4,9-10H,5-8,12,22-23H2,1H3,(H,24,29)(H,25,26)
InChIKeyZBLXWDXOTLYTCB-UHFFFAOYSA-N
MW456.53 g/mol
LogP0.63
Rot. Bonds5

About methyl 4-[3-[3-cyano-2-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]sulfanyl-6-oxo-1H-pyridin-4-yl]phenyl]piperazine-1-carboxylate

methyl 4-[3-[3-cyano-2-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]sulfanyl-6-oxo-1H-pyridin-4-yl]phenyl]piperazine-1-carboxylate (PubChem CID 176980335) has the molecular formula C20H24N8O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is methyl 4-[3-[3-cyano-2-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]sulfanyl-6-oxo-1H-pyridin-4-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[3-cyano-2-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]sulfanyl-6-oxo-1H-pyridin-4-yl]phenyl]piperazine-1-carboxylate
PubChem CID176980335
Molecular FormulaC20H24N8O3S
Molecular Weight456.53 g/mol
Exact Mass456.17
IUPAC Namemethyl 4-[3-[3-cyano-2-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]sulfanyl-6-oxo-1H-pyridin-4-yl]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2cccc(-c3cc(=O)[nH]c(SC/C(=N/N)NN)c3C#N)c2)CC1
InChIInChI=1S/C20H24N8O3S/c1-31-20(30)28-7-5-27(6-8-28)14-4-2-3-13(9-14)15-10-18(29)24-19(16(15)11-21)32-12-17(25-22)26-23/h2-4,9-10H,5-8,12,22-23H2,1H3,(H,24,29)(H,25,26)
InChIKeyZBLXWDXOTLYTCB-UHFFFAOYSA-N
XLogP0.63
TPSA165.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-cyano-2-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]sulfanyl-6-oxo-1H-pyridin-4-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[3-[3-cyano-2-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]sulfanyl-6-oxo-1H-pyridin-4-yl]phenyl]piperazine-1-carboxylate (CID 176980335) is methyl 4-[3-[3-cyano-2-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]sulfanyl-6-oxo-1H-pyridin-4-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[3-cyano-2-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]sulfanyl-6-oxo-1H-pyridin-4-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[3-[3-cyano-2-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]sulfanyl-6-oxo-1H-pyridin-4-yl]phenyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2cccc(-c3cc(=O)[nH]c(SC/C(=N/N)NN)c3C#N)c2)CC1.
What is the InChIKey of methyl 4-[3-[3-cyano-2-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]sulfanyl-6-oxo-1H-pyridin-4-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is ZBLXWDXOTLYTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O3S/c1-31-20(30)28-7-5-27(6-8-28)14-4-2-3-13(9-14)15-10-18(29)24-19(16(15)11-21)32-12-17(25-22)26-23/h2-4,9-10H,5-8,12,22-23H2,1H3,(H,24,29)(H,25,26).
What are the key properties of methyl 4-[3-[3-cyano-2-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]sulfanyl-6-oxo-1H-pyridin-4-yl]phenyl]piperazine-1-carboxylate?
methyl 4-[3-[3-cyano-2-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]sulfanyl-6-oxo-1H-pyridin-4-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 456.53 g/mol, XLogP of 0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3-cyano-2-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]sulfanyl-6-oxo-1H-pyridin-4-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 176980335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).