N-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide

C25H24N4O2S — CID 18532508

IUPACN-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C25H24N4O2S/c1-17-22(18(2)29(28-17)16-19-8-4-3-5-9-19)15-26-24(30)20-10-6-11-21(14-20)27-25(31)23-12-7-13-32-23/h3-14H,15-16H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyDFLNCYOSYFAARJ-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.79
Rot. Bonds7

About N-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide

N-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 18532508) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID18532508
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC NameN-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C25H24N4O2S/c1-17-22(18(2)29(28-17)16-19-8-4-3-5-9-19)15-26-24(30)20-10-6-11-21(14-20)27-25(31)23-12-7-13-32-23/h3-14H,15-16H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyDFLNCYOSYFAARJ-UHFFFAOYSA-N
XLogP4.79
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 8943704
N-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamoyl]phenyl]-N-methylthiophene-2-carboxamide
CID 35739105
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-chloropyridine-4-carboxamide
CID 34306724
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 27331227
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-tert-butylbenzamide
CID 8943315
N-[3-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55817668
1-benzyl-6-oxo-N-[3-(thiophene-2-carbonylamino)phenyl]pyridazine-3-carboxamide
CID 31520736
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 8943603
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-bromopyridine-3-carboxamide
CID 8943431
N-[3-[[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]phenyl]-2-chlorobenzamide
CID 26690994
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide
CID 8944114
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-3-methoxybenzamide
CID 8944138

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide (CID 18532508) is N-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is DFLNCYOSYFAARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-17-22(18(2)29(28-17)16-19-8-4-3-5-9-19)15-26-24(30)20-10-6-11-21(14-20)27-25(31)23-12-7-13-32-23/h3-14H,15-16H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of N-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide?
N-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 18532508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).