N-[5-[(E)-N-[1-(4-amino-2-methyl-1,3-thiazol-5-yl)ethenoxy]-C-methylcarbonimidoyl]-2,4-difluorophenyl]-3-methoxybenzamide

C22H20F2N4O3S — CID 142032031

IUPACN-[5-[(E)-N-[1-(4-amino-2-methyl-1,3-thiazol-5-yl)ethenoxy]-C-methylcarbonimidoyl]-2,4-difluorophenyl]-3-methoxybenzamide
SMILESC=C(O/N=C(\C)c1cc(NC(=O)c2cccc(OC)c2)c(F)cc1F)c1sc(C)nc1N
InChIInChI=1S/C22H20F2N4O3S/c1-11(28-31-12(2)20-21(25)26-13(3)32-20)16-9-19(18(24)10-17(16)23)27-22(29)14-6-5-7-15(8-14)30-4/h5-10H,2,25H2,1,3-4H3,(H,27,29)/b28-11+
InChIKeyNZLKKYQNVONHAT-IPBVOBEMSA-N
MW458.49 g/mol
LogP4.98
Rot. Bonds7

About N-[5-[(E)-N-[1-(4-amino-2-methyl-1,3-thiazol-5-yl)ethenoxy]-C-methylcarbonimidoyl]-2,4-difluorophenyl]-3-methoxybenzamide

N-[5-[(E)-N-[1-(4-amino-2-methyl-1,3-thiazol-5-yl)ethenoxy]-C-methylcarbonimidoyl]-2,4-difluorophenyl]-3-methoxybenzamide (PubChem CID 142032031) has the molecular formula C22H20F2N4O3S and a molecular weight of 458.49 g/mol. Its IUPAC name is N-[5-[(E)-N-[1-(4-amino-2-methyl-1,3-thiazol-5-yl)ethenoxy]-C-methylcarbonimidoyl]-2,4-difluorophenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[(E)-N-[1-(4-amino-2-methyl-1,3-thiazol-5-yl)ethenoxy]-C-methylcarbonimidoyl]-2,4-difluorophenyl]-3-methoxybenzamide
PubChem CID142032031
Molecular FormulaC22H20F2N4O3S
Molecular Weight458.49 g/mol
Exact Mass458.12
IUPAC NameN-[5-[(E)-N-[1-(4-amino-2-methyl-1,3-thiazol-5-yl)ethenoxy]-C-methylcarbonimidoyl]-2,4-difluorophenyl]-3-methoxybenzamide
SMILESC=C(O/N=C(\C)c1cc(NC(=O)c2cccc(OC)c2)c(F)cc1F)c1sc(C)nc1N
InChIInChI=1S/C22H20F2N4O3S/c1-11(28-31-12(2)20-21(25)26-13(3)32-20)16-9-19(18(24)10-17(16)23)27-22(29)14-6-5-7-15(8-14)30-4/h5-10H,2,25H2,1,3-4H3,(H,27,29)/b28-11+
InChIKeyNZLKKYQNVONHAT-IPBVOBEMSA-N
XLogP4.98
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2,4-difluoro-5-[5-[2-methyl-4-(methylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide
CID 142032067
N-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 141404448
N-[5-[2-[4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358622
N-[5-[5-[4-amino-2-(3-methylbutylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358693
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 5131349
2-fluoro-5-[(3-methoxybenzoyl)amino]benzamide
CID 39215128
N-[6-(2-fluoroanilino)pyridazin-3-yl]-3-methoxybenzamide
CID 113047158
N-[5-[5-[4-amino-2-(pyridin-3-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 22994040
3-[[4-amino-5-[4-[2,4-difluoro-5-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 21357837
(4-amino-2-methyl-1,3-thiazol-5-yl)-(3-methoxyphenyl)methanone;ethane;1-(2-fluoro-4-methylphenyl)-4-methylpiperazine;methane
CID 142154092
N-[5-[2-[4-amino-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358584
4-chloro-3-[(3-methoxybenzoyl)amino]benzamide
CID 50875837

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-N-[1-(4-amino-2-methyl-1,3-thiazol-5-yl)ethenoxy]-C-methylcarbonimidoyl]-2,4-difluorophenyl]-3-methoxybenzamide?
The IUPAC name of N-[5-[(E)-N-[1-(4-amino-2-methyl-1,3-thiazol-5-yl)ethenoxy]-C-methylcarbonimidoyl]-2,4-difluorophenyl]-3-methoxybenzamide (CID 142032031) is N-[5-[(E)-N-[1-(4-amino-2-methyl-1,3-thiazol-5-yl)ethenoxy]-C-methylcarbonimidoyl]-2,4-difluorophenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[5-[(E)-N-[1-(4-amino-2-methyl-1,3-thiazol-5-yl)ethenoxy]-C-methylcarbonimidoyl]-2,4-difluorophenyl]-3-methoxybenzamide?
The canonical SMILES for N-[5-[(E)-N-[1-(4-amino-2-methyl-1,3-thiazol-5-yl)ethenoxy]-C-methylcarbonimidoyl]-2,4-difluorophenyl]-3-methoxybenzamide is C=C(O/N=C(\C)c1cc(NC(=O)c2cccc(OC)c2)c(F)cc1F)c1sc(C)nc1N.
What is the InChIKey of N-[5-[(E)-N-[1-(4-amino-2-methyl-1,3-thiazol-5-yl)ethenoxy]-C-methylcarbonimidoyl]-2,4-difluorophenyl]-3-methoxybenzamide?
The InChIKey is NZLKKYQNVONHAT-IPBVOBEMSA-N. The full InChI is InChI=1S/C22H20F2N4O3S/c1-11(28-31-12(2)20-21(25)26-13(3)32-20)16-9-19(18(24)10-17(16)23)27-22(29)14-6-5-7-15(8-14)30-4/h5-10H,2,25H2,1,3-4H3,(H,27,29)/b28-11+.
What are the key properties of N-[5-[(E)-N-[1-(4-amino-2-methyl-1,3-thiazol-5-yl)ethenoxy]-C-methylcarbonimidoyl]-2,4-difluorophenyl]-3-methoxybenzamide?
N-[5-[(E)-N-[1-(4-amino-2-methyl-1,3-thiazol-5-yl)ethenoxy]-C-methylcarbonimidoyl]-2,4-difluorophenyl]-3-methoxybenzamide has a molecular weight of 458.49 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-N-[1-(4-amino-2-methyl-1,3-thiazol-5-yl)ethenoxy]-C-methylcarbonimidoyl]-2,4-difluorophenyl]-3-methoxybenzamide is sourced from PubChem (CID 142032031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).