[[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]amino]methyl thiocyanate

C18H19N5OS — CID 89052599

IUPAC[[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]amino]methyl thiocyanate
SMILESCn1c(=O)c(C#N)c(N2CCC(NCSC#N)CC2)c2ccccc21
InChIInChI=1S/C18H19N5OS/c1-22-16-5-3-2-4-14(16)17(15(10-19)18(22)24)23-8-6-13(7-9-23)21-12-25-11-20/h2-5,13,21H,6-9,12H2,1H3
InChIKeyNEPKHXBLVPYLES-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.14
Rot. Bonds4

About [[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]amino]methyl thiocyanate

[[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]amino]methyl thiocyanate (PubChem CID 89052599) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is [[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]amino]methyl thiocyanate.

Molecular Properties

Compound Name[[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]amino]methyl thiocyanate
PubChem CID89052599
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name[[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]amino]methyl thiocyanate
SMILESCn1c(=O)c(C#N)c(N2CCC(NCSC#N)CC2)c2ccccc21
InChIInChI=1S/C18H19N5OS/c1-22-16-5-3-2-4-14(16)17(15(10-19)18(22)24)23-8-6-13(7-9-23)21-12-25-11-20/h2-5,13,21H,6-9,12H2,1H3
InChIKeyNEPKHXBLVPYLES-UHFFFAOYSA-N
XLogP2.14
TPSA84.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]amino]methyl thiocyanate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]amino]methyl thiocyanate?
The IUPAC name of [[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]amino]methyl thiocyanate (CID 89052599) is [[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]amino]methyl thiocyanate.
What is the SMILES notation for [[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]amino]methyl thiocyanate?
The canonical SMILES for [[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]amino]methyl thiocyanate is Cn1c(=O)c(C#N)c(N2CCC(NCSC#N)CC2)c2ccccc21.
What is the InChIKey of [[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]amino]methyl thiocyanate?
The InChIKey is NEPKHXBLVPYLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-22-16-5-3-2-4-14(16)17(15(10-19)18(22)24)23-8-6-13(7-9-23)21-12-25-11-20/h2-5,13,21H,6-9,12H2,1H3.
What are the key properties of [[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]amino]methyl thiocyanate?
[[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]amino]methyl thiocyanate has a molecular weight of 353.45 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]amino]methyl thiocyanate is sourced from PubChem (CID 89052599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).