[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate

C22H24N2O3S2 — CID 46825687

About [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate

[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 46825687) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
• PubChem CID: 46825687
• Molecular Formula: C22H24N2O3S2
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.12
• IUPAC Name: [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
• SMILES: Cc1cccc(C(C)C)c1NC(=O)C(C)OC(=O)c1sc(-c2cccs2)nc1C
• InChI: InChI=1S/C22H24N2O3S2/c1-12(2)16-9-6-8-13(3)18(16)24-20(25)15(5)27-22(26)19-14(4)23-21(29-19)17-10-7-11-28-17/h6-12,15H,1-5H3,(H,24,25)
• InChIKey: OAZGGJZUDVVSRY-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?

The IUPAC name of [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate (CID 46825687) is [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?

The canonical SMILES for [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate is Cc1cccc(C(C)C)c1NC(=O)C(C)OC(=O)c1sc(-c2cccs2)nc1C.

What is the InChIKey of [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?

The InChIKey is OAZGGJZUDVVSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-12(2)16-9-6-8-13(3)18(16)24-20(25)15(5)27-22(26)19-14(4)23-21(29-19)17-10-7-11-28-17/h6-12,15H,1-5H3,(H,24,25).

What are the key properties of [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?

[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 428.58 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46825687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).