N-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-methylpropanamide

C22H24FN5O3S — CID 171638023

IUPACN-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-methylpropanamide
SMILESCOc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=NC(=O)C(C)C)c2)n1
InChIInChI=1S/C22H24FN5O3S/c1-14(2)21(29)28-32(4,30)12-15-6-5-7-17(10-15)26-22-25-13-24-20(27-22)18-9-8-16(23)11-19(18)31-3/h5-11,13-14H,12H2,1-4H3,(H,24,25,26,27)
InChIKeyKAMRQKBBACPBAU-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.21
Rot. Bonds7

About N-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-methylpropanamide

N-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-methylpropanamide (PubChem CID 171638023) has the molecular formula C22H24FN5O3S and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-methylpropanamide
PubChem CID171638023
Molecular FormulaC22H24FN5O3S
Molecular Weight457.53 g/mol
Exact Mass457.16
IUPAC NameN-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-methylpropanamide
SMILESCOc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=NC(=O)C(C)C)c2)n1
InChIInChI=1S/C22H24FN5O3S/c1-14(2)21(29)28-32(4,30)12-15-6-5-7-17(10-15)26-22-25-13-24-20(27-22)18-9-8-16(23)11-19(18)31-3/h5-11,13-14H,12H2,1-4H3,(H,24,25,26,27)
InChIKeyKAMRQKBBACPBAU-UHFFFAOYSA-N
XLogP4.21
TPSA106.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-3-methylurea
CID 71618136
4-(4-fluoro-2-methoxyphenyl)-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66576515
N-[3-[(amino-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine
CID 163635741
N-[3-(tert-butylsulfonylmethyl)phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine
CID 66576431
tert-butyl N-[4-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonylamino]butyl]carbamate
CID 71609659
[ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide
CID 71617805
4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 77146837
4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66576285
4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
CID 71618282
4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
CID 71618467
4-[4-fluoro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66575973
4-(2-but-2-ynoxy-4-fluorophenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66575734

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-methylpropanamide?
The IUPAC name of N-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-methylpropanamide (CID 171638023) is N-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-methylpropanamide.
What is the SMILES notation for N-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-methylpropanamide?
The canonical SMILES for N-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-methylpropanamide is COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=NC(=O)C(C)C)c2)n1.
What is the InChIKey of N-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-methylpropanamide?
The InChIKey is KAMRQKBBACPBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3S/c1-14(2)21(29)28-32(4,30)12-15-6-5-7-17(10-15)26-22-25-13-24-20(27-22)18-9-8-16(23)11-19(18)31-3/h5-11,13-14H,12H2,1-4H3,(H,24,25,26,27).
What are the key properties of N-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-methylpropanamide?
N-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-methylpropanamide has a molecular weight of 457.53 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-methylpropanamide is sourced from PubChem (CID 171638023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).