methyl 2-[(1-methylpyrazol-4-yl)methyl-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetate

C21H24N4O3S — CID 155947334

About methyl 2-[(1-methylpyrazol-4-yl)methyl-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetate

methyl 2-[(1-methylpyrazol-4-yl)methyl-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetate (PubChem CID 155947334) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is methyl 2-[(1-methylpyrazol-4-yl)methyl-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1-methylpyrazol-4-yl)methyl-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetate
• PubChem CID: 155947334
• Molecular Formula: C21H24N4O3S
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.16
• IUPAC Name: methyl 2-[(1-methylpyrazol-4-yl)methyl-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetate
• SMILES: COC(=O)CN(Cc1cnn(C)c1)C(=O)c1csc(-c2ccc(C(C)C)cc2)n1
• InChI: InChI=1S/C21H24N4O3S/c1-14(2)16-5-7-17(8-6-16)20-23-18(13-29-20)21(27)25(12-19(26)28-4)11-15-9-22-24(3)10-15/h5-10,13-14H,11-12H2,1-4H3
• InChIKey: ZTGQOGPURPUVJE-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 77.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methylpyrazol-4-yl)methyl-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetate?

The IUPAC name of methyl 2-[(1-methylpyrazol-4-yl)methyl-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetate (CID 155947334) is methyl 2-[(1-methylpyrazol-4-yl)methyl-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetate.

What is the SMILES notation for methyl 2-[(1-methylpyrazol-4-yl)methyl-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetate?

The canonical SMILES for methyl 2-[(1-methylpyrazol-4-yl)methyl-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetate is COC(=O)CN(Cc1cnn(C)c1)C(=O)c1csc(-c2ccc(C(C)C)cc2)n1.

What is the InChIKey of methyl 2-[(1-methylpyrazol-4-yl)methyl-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetate?

The InChIKey is ZTGQOGPURPUVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-14(2)16-5-7-17(8-6-16)20-23-18(13-29-20)21(27)25(12-19(26)28-4)11-15-9-22-24(3)10-15/h5-10,13-14H,11-12H2,1-4H3.

What are the key properties of methyl 2-[(1-methylpyrazol-4-yl)methyl-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetate?

methyl 2-[(1-methylpyrazol-4-yl)methyl-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetate has a molecular weight of 412.52 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1-methylpyrazol-4-yl)methyl-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetate is sourced from PubChem (CID 155947334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).