N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H24FN5O4S — CID 1154969

IUPACN-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2Cc2ccco2)c(OC)c1
InChIInChI=1S/C24H24FN5O4S/c1-32-18-9-10-20(21(12-18)33-2)27-23(31)15-35-24-29-28-22(30(24)14-19-4-3-11-34-19)13-26-17-7-5-16(25)6-8-17/h3-12,26H,13-15H2,1-2H3,(H,27,31)
InChIKeyCYGXUZHGIHRBMB-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.42
Rot. Bonds11

About N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1154969) has the molecular formula C24H24FN5O4S and a molecular weight of 497.55 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1154969
Molecular FormulaC24H24FN5O4S
Molecular Weight497.55 g/mol
Exact Mass497.15
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2Cc2ccco2)c(OC)c1
InChIInChI=1S/C24H24FN5O4S/c1-32-18-9-10-20(21(12-18)33-2)27-23(31)15-35-24-29-28-22(30(24)14-19-4-3-11-34-19)13-26-17-7-5-16(25)6-8-17/h3-12,26H,13-15H2,1-2H3,(H,27,31)
InChIKeyCYGXUZHGIHRBMB-UHFFFAOYSA-N
XLogP4.42
TPSA103.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 996688
N-(2,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18132808
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1156510
N-(2,5-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42469345
2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1151121
2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1132393
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 19633981
N-(2,4-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500260
2-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 4682192
N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168947
2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 1154978
N-(2,4-dimethoxyphenyl)-2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128128

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1154969) is N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2Cc2ccco2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CYGXUZHGIHRBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4S/c1-32-18-9-10-20(21(12-18)33-2)27-23(31)15-35-24-29-28-22(30(24)14-19-4-3-11-34-19)13-26-17-7-5-16(25)6-8-17/h3-12,26H,13-15H2,1-2H3,(H,27,31).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 497.55 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1154969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).