4-[(3,4-dimethylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide

C21H25N3O2S — CID 19471966

IUPAC4-[(3,4-dimethylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide
SMILESCCn1nccc1CN(C)C(=O)c1cc(COc2ccc(C)c(C)c2)cs1
InChIInChI=1S/C21H25N3O2S/c1-5-24-18(8-9-22-24)12-23(4)21(25)20-11-17(14-27-20)13-26-19-7-6-15(2)16(3)10-19/h6-11,14H,5,12-13H2,1-4H3
InChIKeyBKCUPXZOTCTZGB-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.43
Rot. Bonds7

About 4-[(3,4-dimethylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide

4-[(3,4-dimethylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide (PubChem CID 19471966) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-[(3,4-dimethylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide
PubChem CID19471966
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name4-[(3,4-dimethylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide
SMILESCCn1nccc1CN(C)C(=O)c1cc(COc2ccc(C)c(C)c2)cs1
InChIInChI=1S/C21H25N3O2S/c1-5-24-18(8-9-22-24)12-23(4)21(25)20-11-17(14-27-20)13-26-19-7-6-15(2)16(3)10-19/h6-11,14H,5,12-13H2,1-4H3
InChIKeyBKCUPXZOTCTZGB-UHFFFAOYSA-N
XLogP4.43
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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]-4-[(3,4-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide
CID 19481755
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19454365
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19491233
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide
CID 19499092
4-[(2,4-dimethylphenoxy)methyl]-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]thiophene-2-carboxamide
CID 19483667
4-[(2,5-dimethylphenoxy)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide
CID 19471628
N-[(2-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide
CID 35520802
3-[(4-chlorophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19454276
3-[(3-bromophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19454293
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19492909
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 4-[(3,4-dimethylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 4-[(3,4-dimethylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide (CID 19471966) is 4-[(3,4-dimethylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 4-[(3,4-dimethylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 4-[(3,4-dimethylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide is CCn1nccc1CN(C)C(=O)c1cc(COc2ccc(C)c(C)c2)cs1.
What is the InChIKey of 4-[(3,4-dimethylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide?
The InChIKey is BKCUPXZOTCTZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-5-24-18(8-9-22-24)12-23(4)21(25)20-11-17(14-27-20)13-26-19-7-6-15(2)16(3)10-19/h6-11,14H,5,12-13H2,1-4H3.
What are the key properties of 4-[(3,4-dimethylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide?
4-[(3,4-dimethylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 19471966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).