4-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide

C20H22ClN3O2S — CID 19486645

IUPAC4-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide
SMILESCc1cc(Cl)ccc1OCc1csc(C(=O)N(C)Cc2cnn(C)c2C)c1
InChIInChI=1S/C20H22ClN3O2S/c1-13-7-17(21)5-6-18(13)26-11-15-8-19(27-12-15)20(25)23(3)10-16-9-22-24(4)14(16)2/h5-9,12H,10-11H2,1-4H3
InChIKeyRTPWVKDSHWXJES-UHFFFAOYSA-N
MW403.94 g/mol
LogP4.60
Rot. Bonds6

About 4-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide

4-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide (PubChem CID 19486645) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 4-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide
PubChem CID19486645
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name4-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide
SMILESCc1cc(Cl)ccc1OCc1csc(C(=O)N(C)Cc2cnn(C)c2C)c1
InChIInChI=1S/C20H22ClN3O2S/c1-13-7-17(21)5-6-18(13)26-11-15-8-19(27-12-15)20(25)23(3)10-16-9-22-24(4)14(16)2/h5-9,12H,10-11H2,1-4H3
InChIKeyRTPWVKDSHWXJES-UHFFFAOYSA-N
XLogP4.60
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19498704
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(2-fluorophenoxy)methyl]-N-methylthiophene-2-carboxamide
CID 19494987
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19492909
4-[(2,5-dimethylphenoxy)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide
CID 19471628
4-[(2,4-dimethylphenoxy)methyl]-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]thiophene-2-carboxamide
CID 19483667
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(2,5-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide
CID 19471731
3-[(4-chlorophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methylbenzamide
CID 19456362
4-[(2,4-difluorophenoxy)methyl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 19469644
4-[(2,4-dimethylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 19484143
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278682
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-difluorophenoxy)methyl]-N-methylthiophene-2-carboxamide
CID 19469801
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(3,4-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide
CID 19481755

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 4-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide (CID 19486645) is 4-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 4-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 4-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide is Cc1cc(Cl)ccc1OCc1csc(C(=O)N(C)Cc2cnn(C)c2C)c1.
What is the InChIKey of 4-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide?
The InChIKey is RTPWVKDSHWXJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-13-7-17(21)5-6-18(13)26-11-15-8-19(27-12-15)20(25)23(3)10-16-9-22-24(4)14(16)2/h5-9,12H,10-11H2,1-4H3.
What are the key properties of 4-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide?
4-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide has a molecular weight of 403.94 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 19486645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).