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

C24H23FN6O2S — CID 58816312

IUPAC2-N-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
SMILESCc1cc(CN(C)C)ccc1NC(=O)c1ccc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)s1
InChIInChI=1S/C24H23FN6O2S/c1-15-10-16(12-30(2)3)4-6-19(15)29-24(33)22-9-8-21(34-22)23(32)28-17-5-7-20(18(25)11-17)31-14-26-13-27-31/h4-11,13-14H,12H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyWTGUWARZKRAHCZ-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.34
Rot. Bonds7

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

2-N-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide (PubChem CID 58816312) has the molecular formula C24H23FN6O2S and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-N-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
PubChem CID58816312
Molecular FormulaC24H23FN6O2S
Molecular Weight478.55 g/mol
Exact Mass478.16
IUPAC Name2-N-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
SMILESCc1cc(CN(C)C)ccc1NC(=O)c1ccc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)s1
InChIInChI=1S/C24H23FN6O2S/c1-15-10-16(12-30(2)3)4-6-19(15)29-24(33)22-9-8-21(34-22)23(32)28-17-5-7-20(18(25)11-17)31-14-26-13-27-31/h4-11,13-14H,12H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyWTGUWARZKRAHCZ-UHFFFAOYSA-N
XLogP4.34
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 47066791
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2-N-(4-fluoro-3-methylphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
CID 58816344
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 60809987
2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 114328059
3,4-diethoxy-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 52660649
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazole-4-carboxamide
CID 60934411
2,4-dichloro-5-fluoro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 47049176
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62726630
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 55813227
1-(2,5-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-methylpyrazole-4-carboxamide
CID 99590027
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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide?
The IUPAC name of 2-N-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide (CID 58816312) is 2-N-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide is Cc1cc(CN(C)C)ccc1NC(=O)c1ccc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)s1.
What is the InChIKey of 2-N-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide?
The InChIKey is WTGUWARZKRAHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2S/c1-15-10-16(12-30(2)3)4-6-19(15)29-24(33)22-9-8-21(34-22)23(32)28-17-5-7-20(18(25)11-17)31-14-26-13-27-31/h4-11,13-14H,12H2,1-3H3,(H,28,32)(H,29,33).
What are the key properties of 2-N-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide?
2-N-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide has a molecular weight of 478.55 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 58816312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).