N-[(2-fluoro-3-pent-4-ynoxyphenyl)methyl]-1,5-naphthyridine-2-carbothioamide

C21H18FN3OS — CID 59192232

IUPACN-[(2-fluoro-3-pent-4-ynoxyphenyl)methyl]-1,5-naphthyridine-2-carbothioamide
SMILESC#CCCCOc1cccc(CNC(=S)c2ccc3ncccc3n2)c1F
InChIInChI=1S/C21H18FN3OS/c1-2-3-4-13-26-19-9-5-7-15(20(19)22)14-24-21(27)18-11-10-16-17(25-18)8-6-12-23-16/h1,5-12H,3-4,13-14H2,(H,24,27)
InChIKeyADKHLNGYUBSGGL-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.03
Rot. Bonds7

About N-[(2-fluoro-3-pent-4-ynoxyphenyl)methyl]-1,5-naphthyridine-2-carbothioamide

N-[(2-fluoro-3-pent-4-ynoxyphenyl)methyl]-1,5-naphthyridine-2-carbothioamide (PubChem CID 59192232) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[(2-fluoro-3-pent-4-ynoxyphenyl)methyl]-1,5-naphthyridine-2-carbothioamide.

Molecular Properties

Compound NameN-[(2-fluoro-3-pent-4-ynoxyphenyl)methyl]-1,5-naphthyridine-2-carbothioamide
PubChem CID59192232
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC NameN-[(2-fluoro-3-pent-4-ynoxyphenyl)methyl]-1,5-naphthyridine-2-carbothioamide
SMILESC#CCCCOc1cccc(CNC(=S)c2ccc3ncccc3n2)c1F
InChIInChI=1S/C21H18FN3OS/c1-2-3-4-13-26-19-9-5-7-15(20(19)22)14-24-21(27)18-11-10-16-17(25-18)8-6-12-23-16/h1,5-12H,3-4,13-14H2,(H,24,27)
InChIKeyADKHLNGYUBSGGL-UHFFFAOYSA-N
XLogP4.03
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(E)-but-2-enoxy]-2-fluorophenyl]methyl]-1,5-naphthyridine-2-carboxamide
CID 143837278
(2-fluoro-3-pent-4-ynoxyphenyl)methanamine
CID 58104319
2-amino-N-[(2-fluoro-3-pent-4-ynoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 87176385
2-amino-N-[(2-fluoro-3-hex-5-ynoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 87176359
N-(2-fluoro-3-hept-6-ynoxyphenyl)-N-methylquinoline-6-carboxamide
CID 87552866
1,2-difluoro-3-pent-4-ynoxybenzene
CID 115871030
N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide
CID 68734840
N-(2-fluoro-3-oct-7-ynoxyphenyl)-3-methyl-1,5-naphthyridine-2-carboxamide
CID 151776276
2-(18F)fluoro-3-hex-5-ynoxypyridine
CID 25194435
N-[(2-fluoro-3-phenoxyphenyl)methyl]quinoline-6-carboxamide
CID 59192109
N-[[3-(2-fluorophenoxy)phenyl]methyl]-1,5-naphthyridine-2-carboxamide
CID 59192219
N-[(2-fluoro-3-hept-2-enoxyphenyl)methyl]quinoline-6-carboxamide
CID 68733437

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-pent-4-ynoxyphenyl)methyl]-1,5-naphthyridine-2-carbothioamide?
The IUPAC name of N-[(2-fluoro-3-pent-4-ynoxyphenyl)methyl]-1,5-naphthyridine-2-carbothioamide (CID 59192232) is N-[(2-fluoro-3-pent-4-ynoxyphenyl)methyl]-1,5-naphthyridine-2-carbothioamide.
What is the SMILES notation for N-[(2-fluoro-3-pent-4-ynoxyphenyl)methyl]-1,5-naphthyridine-2-carbothioamide?
The canonical SMILES for N-[(2-fluoro-3-pent-4-ynoxyphenyl)methyl]-1,5-naphthyridine-2-carbothioamide is C#CCCCOc1cccc(CNC(=S)c2ccc3ncccc3n2)c1F.
What is the InChIKey of N-[(2-fluoro-3-pent-4-ynoxyphenyl)methyl]-1,5-naphthyridine-2-carbothioamide?
The InChIKey is ADKHLNGYUBSGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3OS/c1-2-3-4-13-26-19-9-5-7-15(20(19)22)14-24-21(27)18-11-10-16-17(25-18)8-6-12-23-16/h1,5-12H,3-4,13-14H2,(H,24,27).
What are the key properties of N-[(2-fluoro-3-pent-4-ynoxyphenyl)methyl]-1,5-naphthyridine-2-carbothioamide?
N-[(2-fluoro-3-pent-4-ynoxyphenyl)methyl]-1,5-naphthyridine-2-carbothioamide has a molecular weight of 379.46 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-pent-4-ynoxyphenyl)methyl]-1,5-naphthyridine-2-carbothioamide is sourced from PubChem (CID 59192232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).