3-ethoxy-2,2-dimethyl-1-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]cyclobutane-1-carboxylic acid

C17H20N4O4S — CID 120699864

About 3-ethoxy-2,2-dimethyl-1-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 120699864) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-ethoxy-2,2-dimethyl-1-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]cyclobutane-1-carboxylic acid
• PubChem CID: 120699864
• Molecular Formula: C17H20N4O4S
• Molecular Weight: 376.44 g/mol
• Exact Mass: 376.12
• IUPAC Name: 3-ethoxy-2,2-dimethyl-1-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]cyclobutane-1-carboxylic acid
• SMILES: CCOC1CC(NC(=O)c2cnc(-c3ncccn3)s2)(C(=O)O)C1(C)C
• InChI: InChI=1S/C17H20N4O4S/c1-4-25-11-8-17(15(23)24,16(11,2)3)21-13(22)10-9-20-14(26-10)12-18-6-5-7-19-12/h5-7,9,11H,4,8H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: ATFGWDABJKNQJJ-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 114.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.44
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]cyclobutane-1-carboxylic acid (CID 120699864) is 3-ethoxy-2,2-dimethyl-1-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2cnc(-c3ncccn3)s2)(C(=O)O)C1(C)C.

What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]cyclobutane-1-carboxylic acid?

The InChIKey is ATFGWDABJKNQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-4-25-11-8-17(15(23)24,16(11,2)3)21-13(22)10-9-20-14(26-10)12-18-6-5-7-19-12/h5-7,9,11H,4,8H2,1-3H3,(H,21,22)(H,23,24).

What are the key properties of 3-ethoxy-2,2-dimethyl-1-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]cyclobutane-1-carboxylic acid?

3-ethoxy-2,2-dimethyl-1-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 376.44 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-2,2-dimethyl-1-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).