N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide

C18H19N7O2S — CID 176980610

IUPACN,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide
SMILESN#Cc1c(-c2ccc(N3CCCC3=O)cc2)cc(=O)[nH]c1SC/C(=N/N)NN
InChIInChI=1S/C18H19N7O2S/c19-9-14-13(8-16(26)22-18(14)28-10-15(23-20)24-21)11-3-5-12(6-4-11)25-7-1-2-17(25)27/h3-6,8H,1-2,7,10,20-21H2,(H,22,26)(H,23,24)
InChIKeyYBVXZRYTBGELAE-UHFFFAOYSA-N
MW397.46 g/mol
LogP0.87
Rot. Bonds5

About N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide

N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide (PubChem CID 176980610) has the molecular formula C18H19N7O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide.

Molecular Properties

Compound NameN,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide
PubChem CID176980610
Molecular FormulaC18H19N7O2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC NameN,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide
SMILESN#Cc1c(-c2ccc(N3CCCC3=O)cc2)cc(=O)[nH]c1SC/C(=N/N)NN
InChIInChI=1S/C18H19N7O2S/c19-9-14-13(8-16(26)22-18(14)28-10-15(23-20)24-21)11-3-5-12(6-4-11)25-7-1-2-17(25)27/h3-6,8H,1-2,7,10,20-21H2,(H,22,26)(H,23,24)
InChIKeyYBVXZRYTBGELAE-UHFFFAOYSA-N
XLogP0.87
TPSA153.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide 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

methyl 4-[3-[3-cyano-2-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]sulfanyl-6-oxo-1H-pyridin-4-yl]phenyl]piperazine-1-carboxylate
CID 176980335
N,N'-diamino-2-[[5-cyano-6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1H-pyrimidin-4-yl]sulfanyl]ethanimidamide
CID 176980414
N,N'-diamino-2-[[5-cyano-4-(3,4-dihydro-2H-quinolin-1-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethanimidamide
CID 176980598
N,N'-diamino-2-[[5-chloro-3-cyano-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide
CID 176980408
N,N'-diamino-2-[[3,5-dicyano-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide
CID 176980519
N,N'-diamino-2-[[3-cyano-4-(3-cyclopropylphenyl)-5-methyl-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide
CID 176980251
3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid
CID 176980575
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-[(4-cyanophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412908
2-hydroxy-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyridine-3-carbonitrile
CID 116862160
3-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 22829883
1-[4-(hydroxymethylsulfonyl)phenyl]pyrrolidin-2-one
CID 736863

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
The IUPAC name of N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide (CID 176980610) is N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide.
What is the SMILES notation for N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
The canonical SMILES for N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide is N#Cc1c(-c2ccc(N3CCCC3=O)cc2)cc(=O)[nH]c1SC/C(=N/N)NN.
What is the InChIKey of N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
The InChIKey is YBVXZRYTBGELAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2S/c19-9-14-13(8-16(26)22-18(14)28-10-15(23-20)24-21)11-3-5-12(6-4-11)25-7-1-2-17(25)27/h3-6,8H,1-2,7,10,20-21H2,(H,22,26)(H,23,24).
What are the key properties of N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide has a molecular weight of 397.46 g/mol, XLogP of 0.87, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide is sourced from PubChem (CID 176980610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).