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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-diamino-2-[[3-cyano-5-methyl-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide
CID 176980267
N,N'-diamino-2-[[3-cyano-4-(3-cyclopropylphenyl)-5-methyl-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide
CID 176980251
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
methyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 113078493
methyl 4-[3-(dimethylamino)phenyl]piperazine-1-carboxylate
CID 110477788
methyl 4-(4-aminophenyl)piperazine-1-carboxylate
CID 43461605
tert-butyl 4-[3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate
CID 44545754
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
6-[3-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 21404596
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
4-(3-methylphenyl)piperazine-1-carbohydrazide
CID 43163880
tert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate
CID 155669793

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).