4-[(3,5-dimethylphenoxy)methyl]-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide

C23H24N4O2S2 — CID 19505564

About 4-[(3,5-dimethylphenoxy)methyl]-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide

4-[(3,5-dimethylphenoxy)methyl]-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 19505564) has the molecular formula C23H24N4O2S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenoxy)methyl]-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(3,5-dimethylphenoxy)methyl]-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 19505564
• Molecular Formula: C23H24N4O2S2
• Molecular Weight: 452.61 g/mol
• Exact Mass: 452.13
• IUPAC Name: 4-[(3,5-dimethylphenoxy)methyl]-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
• SMILES: CCn1ncc(-c2csc(NC(=O)c3cc(COc4cc(C)cc(C)c4)cs3)n2)c1C
• InChI: InChI=1S/C23H24N4O2S2/c1-5-27-16(4)19(10-24-27)20-13-31-23(25-20)26-22(28)21-9-17(12-30-21)11-29-18-7-14(2)6-15(3)8-18/h6-10,12-13H,5,11H2,1-4H3,(H,25,26,28)
• InChIKey: ZGODZNFLHRGDFL-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.61
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylphenoxy)methyl]-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 4-[(3,5-dimethylphenoxy)methyl]-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 19505564) is 4-[(3,5-dimethylphenoxy)methyl]-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 4-[(3,5-dimethylphenoxy)methyl]-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 4-[(3,5-dimethylphenoxy)methyl]-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide is CCn1ncc(-c2csc(NC(=O)c3cc(COc4cc(C)cc(C)c4)cs3)n2)c1C.

What is the InChIKey of 4-[(3,5-dimethylphenoxy)methyl]-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The InChIKey is ZGODZNFLHRGDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S2/c1-5-27-16(4)19(10-24-27)20-13-31-23(25-20)26-22(28)21-9-17(12-30-21)11-29-18-7-14(2)6-15(3)8-18/h6-10,12-13H,5,11H2,1-4H3,(H,25,26,28).

What are the key properties of 4-[(3,5-dimethylphenoxy)methyl]-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?

4-[(3,5-dimethylphenoxy)methyl]-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 452.61 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-dimethylphenoxy)methyl]-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 19505564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).