3-[[5-[2-tert-butyl-6-(2-methylpropoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid

C29H41N3O4S — CID 118185724

About 3-[[5-[2-tert-butyl-6-(2-methylpropoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid

3-[[5-[2-tert-butyl-6-(2-methylpropoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 118185724) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is 3-[[5-[2-tert-butyl-6-(2-methylpropoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-[2-tert-butyl-6-(2-methylpropoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
• PubChem CID: 118185724
• Molecular Formula: C29H41N3O4S
• Molecular Weight: 527.73 g/mol
• Exact Mass: 527.28
• IUPAC Name: 3-[[5-[2-tert-butyl-6-(2-methylpropoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
• SMILES: CC(C)COc1cc(-c2sc(C(=O)NC3CC(C(=O)O)C3)nc2CC2CCCCC2)cc(C(C)(C)C)n1
• InChI: InChI=1S/C29H41N3O4S/c1-17(2)16-36-24-15-19(14-23(32-24)29(3,4)5)25-22(11-18-9-7-6-8-10-18)31-27(37-25)26(33)30-21-12-20(13-21)28(34)35/h14-15,17-18,20-21H,6-13,16H2,1-5H3,(H,30,33)(H,34,35)
• InChIKey: LNKSNAFFXWHGJC-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.73
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-tert-butyl-6-(2-methylpropoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[[5-[2-tert-butyl-6-(2-methylpropoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 118185724) is 3-[[5-[2-tert-butyl-6-(2-methylpropoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[[5-[2-tert-butyl-6-(2-methylpropoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[[5-[2-tert-butyl-6-(2-methylpropoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid is CC(C)COc1cc(-c2sc(C(=O)NC3CC(C(=O)O)C3)nc2CC2CCCCC2)cc(C(C)(C)C)n1.

What is the InChIKey of 3-[[5-[2-tert-butyl-6-(2-methylpropoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?

The InChIKey is LNKSNAFFXWHGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-17(2)16-36-24-15-19(14-23(32-24)29(3,4)5)25-22(11-18-9-7-6-8-10-18)31-27(37-25)26(33)30-21-12-20(13-21)28(34)35/h14-15,17-18,20-21H,6-13,16H2,1-5H3,(H,30,33)(H,34,35).

What are the key properties of 3-[[5-[2-tert-butyl-6-(2-methylpropoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?

3-[[5-[2-tert-butyl-6-(2-methylpropoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 527.73 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-tert-butyl-6-(2-methylpropoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118185724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).