ethenyl N-methyl-3-[(4-piperidin-4-yloxybenzoyl)amino]isoquinoline-6-carboximidothioate

C25H26N4O2S — CID 134575874

IUPACethenyl N-methyl-3-[(4-piperidin-4-yloxybenzoyl)amino]isoquinoline-6-carboximidothioate
SMILESC=CS/C(=N\C)c1ccc2cnc(NC(=O)c3ccc(OC4CCNCC4)cc3)cc2c1
InChIInChI=1S/C25H26N4O2S/c1-3-32-25(26-2)18-4-5-19-16-28-23(15-20(19)14-18)29-24(30)17-6-8-21(9-7-17)31-22-10-12-27-13-11-22/h3-9,14-16,22,27H,1,10-13H2,2H3,(H,28,29,30)/b26-25-
InChIKeyNNEGERCUAAJVMW-QPLCGJKRSA-N
MW446.58 g/mol
LogP4.87
Rot. Bonds6

About ethenyl N-methyl-3-[(4-piperidin-4-yloxybenzoyl)amino]isoquinoline-6-carboximidothioate

ethenyl N-methyl-3-[(4-piperidin-4-yloxybenzoyl)amino]isoquinoline-6-carboximidothioate (PubChem CID 134575874) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is ethenyl N-methyl-3-[(4-piperidin-4-yloxybenzoyl)amino]isoquinoline-6-carboximidothioate.

Molecular Properties

Compound Nameethenyl N-methyl-3-[(4-piperidin-4-yloxybenzoyl)amino]isoquinoline-6-carboximidothioate
PubChem CID134575874
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Nameethenyl N-methyl-3-[(4-piperidin-4-yloxybenzoyl)amino]isoquinoline-6-carboximidothioate
SMILESC=CS/C(=N\C)c1ccc2cnc(NC(=O)c3ccc(OC4CCNCC4)cc3)cc2c1
InChIInChI=1S/C25H26N4O2S/c1-3-32-25(26-2)18-4-5-19-16-28-23(15-20(19)14-18)29-24(30)17-6-8-21(9-7-17)31-22-10-12-27-13-11-22/h3-9,14-16,22,27H,1,10-13H2,2H3,(H,28,29,30)/b26-25-
InChIKeyNNEGERCUAAJVMW-QPLCGJKRSA-N
XLogP4.87
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl N-methyl-3-[(4-piperidin-4-yloxybenzoyl)amino]isoquinoline-6-carboximidothioate?
The IUPAC name of ethenyl N-methyl-3-[(4-piperidin-4-yloxybenzoyl)amino]isoquinoline-6-carboximidothioate (CID 134575874) is ethenyl N-methyl-3-[(4-piperidin-4-yloxybenzoyl)amino]isoquinoline-6-carboximidothioate.
What is the SMILES notation for ethenyl N-methyl-3-[(4-piperidin-4-yloxybenzoyl)amino]isoquinoline-6-carboximidothioate?
The canonical SMILES for ethenyl N-methyl-3-[(4-piperidin-4-yloxybenzoyl)amino]isoquinoline-6-carboximidothioate is C=CS/C(=N\C)c1ccc2cnc(NC(=O)c3ccc(OC4CCNCC4)cc3)cc2c1.
What is the InChIKey of ethenyl N-methyl-3-[(4-piperidin-4-yloxybenzoyl)amino]isoquinoline-6-carboximidothioate?
The InChIKey is NNEGERCUAAJVMW-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-3-32-25(26-2)18-4-5-19-16-28-23(15-20(19)14-18)29-24(30)17-6-8-21(9-7-17)31-22-10-12-27-13-11-22/h3-9,14-16,22,27H,1,10-13H2,2H3,(H,28,29,30)/b26-25-.
What are the key properties of ethenyl N-methyl-3-[(4-piperidin-4-yloxybenzoyl)amino]isoquinoline-6-carboximidothioate?
ethenyl N-methyl-3-[(4-piperidin-4-yloxybenzoyl)amino]isoquinoline-6-carboximidothioate has a molecular weight of 446.58 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl N-methyl-3-[(4-piperidin-4-yloxybenzoyl)amino]isoquinoline-6-carboximidothioate is sourced from PubChem (CID 134575874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).