4-[3-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid

C20H26N2O3S — CID 120551430

About 4-[3-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid

4-[3-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid (PubChem CID 120551430) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 4-[3-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid
• PubChem CID: 120551430
• Molecular Formula: C20H26N2O3S
• Molecular Weight: 374.51 g/mol
• Exact Mass: 374.17
• IUPAC Name: 4-[3-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid
• SMILES: Cc1nc(C(C)C)sc1C(C)N(C)C(=O)CCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C20H26N2O3S/c1-12(2)19-21-13(3)18(26-19)14(4)22(5)17(23)11-8-15-6-9-16(10-7-15)20(24)25/h6-7,9-10,12,14H,8,11H2,1-5H3,(H,24,25)
• InChIKey: ICUHTADRJCEXMR-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.51
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid?

The IUPAC name of 4-[3-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid (CID 120551430) is 4-[3-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid.

What is the SMILES notation for 4-[3-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid?

The canonical SMILES for 4-[3-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid is Cc1nc(C(C)C)sc1C(C)N(C)C(=O)CCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[3-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid?

The InChIKey is ICUHTADRJCEXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-12(2)19-21-13(3)18(26-19)14(4)22(5)17(23)11-8-15-6-9-16(10-7-15)20(24)25/h6-7,9-10,12,14H,8,11H2,1-5H3,(H,24,25).

What are the key properties of 4-[3-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid?

4-[3-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 374.51 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120551430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).