8-[[1-(cyanoamino)sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide

C23H20N6O3S — CID 169147353

IUPAC8-[[1-(cyanoamino)sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide
SMILESCn1c(=O)c(C(=O)NCc2ccc(C#N)cc2)cc2ccnc(OCC3(SNC#N)CC3)c21
InChIInChI=1S/C23H20N6O3S/c1-29-19-17(6-9-26-21(19)32-13-23(7-8-23)33-28-14-25)10-18(22(29)31)20(30)27-12-16-4-2-15(11-24)3-5-16/h2-6,9-10,28H,7-8,12-13H2,1H3,(H,27,30)
InChIKeyJLDBQMSHBQERRO-UHFFFAOYSA-N
MW460.52 g/mol
LogP2.37
Rot. Bonds8

About 8-[[1-(cyanoamino)sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide

8-[[1-(cyanoamino)sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide (PubChem CID 169147353) has the molecular formula C23H20N6O3S and a molecular weight of 460.52 g/mol. Its IUPAC name is 8-[[1-(cyanoamino)sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name8-[[1-(cyanoamino)sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide
PubChem CID169147353
Molecular FormulaC23H20N6O3S
Molecular Weight460.52 g/mol
Exact Mass460.13
IUPAC Name8-[[1-(cyanoamino)sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide
SMILESCn1c(=O)c(C(=O)NCc2ccc(C#N)cc2)cc2ccnc(OCC3(SNC#N)CC3)c21
InChIInChI=1S/C23H20N6O3S/c1-29-19-17(6-9-26-21(19)32-13-23(7-8-23)33-28-14-25)10-18(22(29)31)20(30)27-12-16-4-2-15(11-24)3-5-16/h2-6,9-10,28H,7-8,12-13H2,1H3,(H,27,30)
InChIKeyJLDBQMSHBQERRO-UHFFFAOYSA-N
XLogP2.37
TPSA132.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]-1,7-naphthyridine-3-carboxamide
CID 170101994
8-[[1-[tert-butyl(methyl)amino]sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide
CID 169146998
N-[(4-cyanophenyl)methyl]-1-methyl-8-[[1-[(S)-methylsulfinimidoyl]cyclopropyl]methoxy]-2-oxo-1,7-naphthyridine-3-carboxamide
CID 169147709
8-[[1-[bis(ethoxymethyl)sulfamoyl]cyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide
CID 169147270
N-[(4-cyanophenyl)methyl]-8-[[1-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylcyclopropyl]methoxy]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide
CID 169147027
N-[(4-cyanophenyl)methyl]-1-methyl-8-[(1-methylsulfanylcyclopropyl)methoxy]-2-oxo-1,5-naphthyridine-3-carboxamide
CID 170101275
N-[(4-cyanophenyl)methyl]-8-[[1-(hydroxysulfamoyl)cyclopropyl]methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide
CID 169147238
N-[(4-cyanophenyl)methyl]-8-[[1-(dimethylsulfamoyl)cyclopropyl]methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide
CID 169147204
1-[[1-methyl-3-[[4-(methylamino)phenyl]methylcarbamoyl]-2-oxo-1,7-naphthyridin-8-yl]oxymethyl]cyclopropane-1-sulfonyl chloride
CID 169147699
N-[(4-cyanophenyl)methyl]-8-[[1-[methoxy(methyl)sulfamoyl]cyclopropyl]methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide
CID 169147079
N-[(6-chloro-3-pyridinyl)methyl]-1-methyl-8-[(1-methylsulfonylcyclopropyl)methoxy]-2-oxo-1,7-naphthyridine-3-carboxamide
CID 169147582
N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-8-[[1-(1,3-thiazol-2-ylsulfamoyl)cyclopropyl]methoxy]pyrido[2,3-d]pyridazine-3-carboxamide
CID 169147430

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(cyanoamino)sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide?
The IUPAC name of 8-[[1-(cyanoamino)sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide (CID 169147353) is 8-[[1-(cyanoamino)sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide.
What is the SMILES notation for 8-[[1-(cyanoamino)sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide?
The canonical SMILES for 8-[[1-(cyanoamino)sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide is Cn1c(=O)c(C(=O)NCc2ccc(C#N)cc2)cc2ccnc(OCC3(SNC#N)CC3)c21.
What is the InChIKey of 8-[[1-(cyanoamino)sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide?
The InChIKey is JLDBQMSHBQERRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3S/c1-29-19-17(6-9-26-21(19)32-13-23(7-8-23)33-28-14-25)10-18(22(29)31)20(30)27-12-16-4-2-15(11-24)3-5-16/h2-6,9-10,28H,7-8,12-13H2,1H3,(H,27,30).
What are the key properties of 8-[[1-(cyanoamino)sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide?
8-[[1-(cyanoamino)sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide has a molecular weight of 460.52 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(cyanoamino)sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide is sourced from PubChem (CID 169147353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).