N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(3,4-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide

C20H22BrN3O2S — CID 19481755

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(3,4-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide
SMILESCc1ccc(OCc2csc(C(=O)N(C)Cc3c(Br)cnn3C)c2)cc1C
InChIInChI=1S/C20H22BrN3O2S/c1-13-5-6-16(7-14(13)2)26-11-15-8-19(27-12-15)20(25)23(3)10-18-17(21)9-22-24(18)4/h5-9,12H,10-11H2,1-4H3
InChIKeyBRQLYGJTWZMJGX-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.71
Rot. Bonds6

About N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(3,4-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(3,4-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide (PubChem CID 19481755) has the molecular formula C20H22BrN3O2S and a molecular weight of 448.39 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(3,4-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(3,4-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide
PubChem CID19481755
Molecular FormulaC20H22BrN3O2S
Molecular Weight448.39 g/mol
Exact Mass447.06
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(3,4-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide
SMILESCc1ccc(OCc2csc(C(=O)N(C)Cc3c(Br)cnn3C)c2)cc1C
InChIInChI=1S/C20H22BrN3O2S/c1-13-5-6-16(7-14(13)2)26-11-15-8-19(27-12-15)20(25)23(3)10-18-17(21)9-22-24(18)4/h5-9,12H,10-11H2,1-4H3
InChIKeyBRQLYGJTWZMJGX-UHFFFAOYSA-N
XLogP4.71
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenoxy)methyl]-N-methylthiophene-2-carboxamide
CID 19502981
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(2,5-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide
CID 19471731
4-[(3,4-dimethylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide
CID 19471966
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19491233
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide
CID 19458527
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19492909
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,2,5-trimethylbenzamide
CID 19458548
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19498704
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide
CID 19499092
N-[(2-ethylpyrazol-3-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19491225
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-[(4-chlorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19458444
4-[(4-ethylphenoxy)methyl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 19505625

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(3,4-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(3,4-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide (CID 19481755) is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(3,4-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(3,4-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(3,4-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide is Cc1ccc(OCc2csc(C(=O)N(C)Cc3c(Br)cnn3C)c2)cc1C.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(3,4-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide?
The InChIKey is BRQLYGJTWZMJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2S/c1-13-5-6-16(7-14(13)2)26-11-15-8-19(27-12-15)20(25)23(3)10-18-17(21)9-22-24(18)4/h5-9,12H,10-11H2,1-4H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(3,4-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide?
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(3,4-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide has a molecular weight of 448.39 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(3,4-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 19481755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).