5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-methyl-4-(methylaminomethyl)phenyl]thiophene-2,5-dicarboxamide

C23H21FN6O2S — CID 58816363

IUPAC5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-methyl-4-(methylaminomethyl)phenyl]thiophene-2,5-dicarboxamide
SMILESCNCc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(-n4cncn4)c(F)c3)s2)c(C)c1
InChIInChI=1S/C23H21FN6O2S/c1-14-9-15(11-25-2)3-5-18(14)29-23(32)21-8-7-20(33-21)22(31)28-16-4-6-19(17(24)10-16)30-13-26-12-27-30/h3-10,12-13,25H,11H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyDEJJTASJUPJOEP-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.00
Rot. Bonds7

About 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-methyl-4-(methylaminomethyl)phenyl]thiophene-2,5-dicarboxamide

5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-methyl-4-(methylaminomethyl)phenyl]thiophene-2,5-dicarboxamide (PubChem CID 58816363) has the molecular formula C23H21FN6O2S and a molecular weight of 464.53 g/mol. Its IUPAC name is 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-methyl-4-(methylaminomethyl)phenyl]thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-methyl-4-(methylaminomethyl)phenyl]thiophene-2,5-dicarboxamide
PubChem CID58816363
Molecular FormulaC23H21FN6O2S
Molecular Weight464.53 g/mol
Exact Mass464.14
IUPAC Name5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-methyl-4-(methylaminomethyl)phenyl]thiophene-2,5-dicarboxamide
SMILESCNCc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(-n4cncn4)c(F)c3)s2)c(C)c1
InChIInChI=1S/C23H21FN6O2S/c1-14-9-15(11-25-2)3-5-18(14)29-23(32)21-8-7-20(33-21)22(31)28-16-4-6-19(17(24)10-16)30-13-26-12-27-30/h3-10,12-13,25H,11H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyDEJJTASJUPJOEP-UHFFFAOYSA-N
XLogP4.00
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-methyl-4-(methylaminomethyl)phenyl]thiophene-2,5-dicarboxamide?
The IUPAC name of 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-methyl-4-(methylaminomethyl)phenyl]thiophene-2,5-dicarboxamide (CID 58816363) is 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-methyl-4-(methylaminomethyl)phenyl]thiophene-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-methyl-4-(methylaminomethyl)phenyl]thiophene-2,5-dicarboxamide?
The canonical SMILES for 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-methyl-4-(methylaminomethyl)phenyl]thiophene-2,5-dicarboxamide is CNCc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(-n4cncn4)c(F)c3)s2)c(C)c1.
What is the InChIKey of 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-methyl-4-(methylaminomethyl)phenyl]thiophene-2,5-dicarboxamide?
The InChIKey is DEJJTASJUPJOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2S/c1-14-9-15(11-25-2)3-5-18(14)29-23(32)21-8-7-20(33-21)22(31)28-16-4-6-19(17(24)10-16)30-13-26-12-27-30/h3-10,12-13,25H,11H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-methyl-4-(methylaminomethyl)phenyl]thiophene-2,5-dicarboxamide?
5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-methyl-4-(methylaminomethyl)phenyl]thiophene-2,5-dicarboxamide has a molecular weight of 464.53 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-methyl-4-(methylaminomethyl)phenyl]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 58816363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).