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

C21H19ClN4O2S2 — CID 19505303

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

4-[(3-chlorophenoxy)methyl]-N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 19505303) has the molecular formula C21H19ClN4O2S2 and a molecular weight of 459.00 g/mol. Its IUPAC name is 4-[(3-chlorophenoxy)methyl]-N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-chlorophenoxy)methyl]-N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 19505303
• Molecular Formula: C21H19ClN4O2S2
• Molecular Weight: 459.00 g/mol
• Exact Mass: 458.06
• IUPAC Name: 4-[(3-chlorophenoxy)methyl]-N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
• SMILES: CCn1cc(-c2csc(NC(=O)c3cc(COc4cccc(Cl)c4)cs3)n2)c(C)n1
• InChI: InChI=1S/C21H19ClN4O2S2/c1-3-26-9-17(13(2)25-26)18-12-30-21(23-18)24-20(27)19-7-14(11-29-19)10-28-16-6-4-5-15(22)8-16/h4-9,11-12H,3,10H2,1-2H3,(H,23,24,27)
• InChIKey: AGTKEZXJKARDNM-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.00
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(3-chlorophenoxy)methyl]-N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 19505303) is 4-[(3-chlorophenoxy)methyl]-N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide.

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

The canonical SMILES for 4-[(3-chlorophenoxy)methyl]-N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide is CCn1cc(-c2csc(NC(=O)c3cc(COc4cccc(Cl)c4)cs3)n2)c(C)n1.

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

The InChIKey is AGTKEZXJKARDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S2/c1-3-26-9-17(13(2)25-26)18-12-30-21(23-18)24-20(27)19-7-14(11-29-19)10-28-16-6-4-5-15(22)8-16/h4-9,11-12H,3,10H2,1-2H3,(H,23,24,27).

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

4-[(3-chlorophenoxy)methyl]-N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 459.00 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chlorophenoxy)methyl]-N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 19505303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).