N-(3-fluorophenyl)-2-[2-[[4-methyl-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]acetamide

C22H20FN7OS — CID 88917230

IUPACN-(3-fluorophenyl)-2-[2-[[4-methyl-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(Nc2ncc(CC(=O)Nc3cccc(F)c3)s2)nc(Nc2ccccc2C)n1
InChIInChI=1S/C22H20FN7OS/c1-13-6-3-4-9-18(13)28-20-25-14(2)26-21(29-20)30-22-24-12-17(32-22)11-19(31)27-16-8-5-7-15(23)10-16/h3-10,12H,11H2,1-2H3,(H,27,31)(H2,24,25,26,28,29,30)
InChIKeyWBIKHWGNMAZITO-UHFFFAOYSA-N
MW449.52 g/mol
LogP4.75
Rot. Bonds7

About N-(3-fluorophenyl)-2-[2-[[4-methyl-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]acetamide

N-(3-fluorophenyl)-2-[2-[[4-methyl-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]acetamide (PubChem CID 88917230) has the molecular formula C22H20FN7OS and a molecular weight of 449.52 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[2-[[4-methyl-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[2-[[4-methyl-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]acetamide
PubChem CID88917230
Molecular FormulaC22H20FN7OS
Molecular Weight449.52 g/mol
Exact Mass449.14
IUPAC NameN-(3-fluorophenyl)-2-[2-[[4-methyl-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(Nc2ncc(CC(=O)Nc3cccc(F)c3)s2)nc(Nc2ccccc2C)n1
InChIInChI=1S/C22H20FN7OS/c1-13-6-3-4-9-18(13)28-20-25-14(2)26-21(29-20)30-22-24-12-17(32-22)11-19(31)27-16-8-5-7-15(23)10-16/h3-10,12H,11H2,1-2H3,(H,27,31)(H2,24,25,26,28,29,30)
InChIKeyWBIKHWGNMAZITO-UHFFFAOYSA-N
XLogP4.75
TPSA104.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[2-[[4-methyl-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[2-[[4-methyl-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]acetamide (CID 88917230) is N-(3-fluorophenyl)-2-[2-[[4-methyl-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[2-[[4-methyl-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[2-[[4-methyl-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]acetamide is Cc1nc(Nc2ncc(CC(=O)Nc3cccc(F)c3)s2)nc(Nc2ccccc2C)n1.
What is the InChIKey of N-(3-fluorophenyl)-2-[2-[[4-methyl-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]acetamide?
The InChIKey is WBIKHWGNMAZITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7OS/c1-13-6-3-4-9-18(13)28-20-25-14(2)26-21(29-20)30-22-24-12-17(32-22)11-19(31)27-16-8-5-7-15(23)10-16/h3-10,12H,11H2,1-2H3,(H,27,31)(H2,24,25,26,28,29,30).
What are the key properties of N-(3-fluorophenyl)-2-[2-[[4-methyl-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]acetamide?
N-(3-fluorophenyl)-2-[2-[[4-methyl-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]acetamide has a molecular weight of 449.52 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[2-[[4-methyl-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 88917230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).