N'-[2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-ethoxyphenyl]-N-methylidenepyridine-3-carboximidamide;methanamine

C25H23F2N5OS — CID 144500802

IUPACN'-[2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-ethoxyphenyl]-N-methylidenepyridine-3-carboximidamide;methanamine
SMILESC=N/C(=N\c1ccc(OCC)cc1-c1nc(-c2cc(F)ccc2F)cs1)c1cccnc1.CN
InChIInChI=1S/C24H18F2N4OS.CH5N/c1-3-31-17-7-9-21(29-23(27-2)15-5-4-10-28-13-15)19(12-17)24-30-22(14-32-24)18-11-16(25)6-8-20(18)26;1-2/h4-14H,2-3H2,1H3;2H2,1H3/b29-23-;
InChIKeyFPMRKJSMLORZOP-MBANDDHJSA-N
MW479.56 g/mol
LogP5.90
Rot. Bonds6

About N'-[2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-ethoxyphenyl]-N-methylidenepyridine-3-carboximidamide;methanamine

N'-[2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-ethoxyphenyl]-N-methylidenepyridine-3-carboximidamide;methanamine (PubChem CID 144500802) has the molecular formula C25H23F2N5OS and a molecular weight of 479.56 g/mol. Its IUPAC name is N'-[2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-ethoxyphenyl]-N-methylidenepyridine-3-carboximidamide;methanamine.

Molecular Properties

Compound NameN'-[2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-ethoxyphenyl]-N-methylidenepyridine-3-carboximidamide;methanamine
PubChem CID144500802
Molecular FormulaC25H23F2N5OS
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC NameN'-[2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-ethoxyphenyl]-N-methylidenepyridine-3-carboximidamide;methanamine
SMILESC=N/C(=N\c1ccc(OCC)cc1-c1nc(-c2cc(F)ccc2F)cs1)c1cccnc1.CN
InChIInChI=1S/C24H18F2N4OS.CH5N/c1-3-31-17-7-9-21(29-23(27-2)15-5-4-10-28-13-15)19(12-17)24-30-22(14-32-24)18-11-16(25)6-8-20(18)26;1-2/h4-14H,2-3H2,1H3;2H2,1H3/b29-23-;
InChIKeyFPMRKJSMLORZOP-MBANDDHJSA-N
XLogP5.90
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 55.90
H-Bond Donors ≤ 51
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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Related Compounds

4-(2,4-difluorophenyl)-N-[(Z)-1-pyridin-3-ylethylideneamino]-1,3-thiazol-2-amine
CID 71451200
N-methylidene-N'-[2-methyl-4-(2-phenyl-1,3-thiazol-5-yl)phenyl]pyridine-3-carboximidamide
CID 144501112
2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]guanidine;hydrobromide
CID 24854880
ethyl 2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetate
CID 28839535
4-(2-ethoxy-5-fluorophenyl)-1,3-thiazol-2-amine
CID 5153390
4-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]aniline
CID 43667850
5-(5-ethoxy-2-fluorophenyl)-2-methylpyrimidine
CID 144998407
4-(2,5-difluorophenyl)-2-thiophen-3-yl-1,3-thiazole
CID 9232581
1-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-2-amine
CID 116964955
2-amino-1-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]ethanol
CID 116966828
1-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]ethanone
CID 63524748
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenoxy)acetamide
CID 8839185

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-ethoxyphenyl]-N-methylidenepyridine-3-carboximidamide;methanamine?
The IUPAC name of N'-[2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-ethoxyphenyl]-N-methylidenepyridine-3-carboximidamide;methanamine (CID 144500802) is N'-[2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-ethoxyphenyl]-N-methylidenepyridine-3-carboximidamide;methanamine.
What is the SMILES notation for N'-[2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-ethoxyphenyl]-N-methylidenepyridine-3-carboximidamide;methanamine?
The canonical SMILES for N'-[2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-ethoxyphenyl]-N-methylidenepyridine-3-carboximidamide;methanamine is C=N/C(=N\c1ccc(OCC)cc1-c1nc(-c2cc(F)ccc2F)cs1)c1cccnc1.CN.
What is the InChIKey of N'-[2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-ethoxyphenyl]-N-methylidenepyridine-3-carboximidamide;methanamine?
The InChIKey is FPMRKJSMLORZOP-MBANDDHJSA-N. The full InChI is InChI=1S/C24H18F2N4OS.CH5N/c1-3-31-17-7-9-21(29-23(27-2)15-5-4-10-28-13-15)19(12-17)24-30-22(14-32-24)18-11-16(25)6-8-20(18)26;1-2/h4-14H,2-3H2,1H3;2H2,1H3/b29-23-;.
What are the key properties of N'-[2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-ethoxyphenyl]-N-methylidenepyridine-3-carboximidamide;methanamine?
N'-[2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-ethoxyphenyl]-N-methylidenepyridine-3-carboximidamide;methanamine has a molecular weight of 479.56 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-ethoxyphenyl]-N-methylidenepyridine-3-carboximidamide;methanamine is sourced from PubChem (CID 144500802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).