2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]phenoxy]-N-cyclopropylsulfonylpropanamide

C28H40N4O6S — CID 157452284

About 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]phenoxy]-N-cyclopropylsulfonylpropanamide

2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]phenoxy]-N-cyclopropylsulfonylpropanamide (PubChem CID 157452284) has the molecular formula C28H40N4O6S and a molecular weight of 560.72 g/mol. Its IUPAC name is 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]phenoxy]-N-cyclopropylsulfonylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]phenoxy]-N-cyclopropylsulfonylpropanamide
• PubChem CID: 157452284
• Molecular Formula: C28H40N4O6S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.27
• IUPAC Name: 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]phenoxy]-N-cyclopropylsulfonylpropanamide
• SMILES: Cc1cc(CC(=O)Nc2cc(OC(C)C(=O)NS(=O)(=O)C3CC3)ccc2N(CC(C)C)C2CCCCC2)on1
• InChI: InChI=1S/C28H40N4O6S/c1-18(2)17-32(21-8-6-5-7-9-21)26-13-10-22(37-20(4)28(34)31-39(35,36)24-11-12-24)15-25(26)29-27(33)16-23-14-19(3)30-38-23/h10,13-15,18,20-21,24H,5-9,11-12,16-17H2,1-4H3,(H,29,33)(H,31,34)
• InChIKey: BSXZYSXIRRVGGQ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 130.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]phenoxy]-N-cyclopropylsulfonylpropanamide?

The IUPAC name of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]phenoxy]-N-cyclopropylsulfonylpropanamide (CID 157452284) is 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]phenoxy]-N-cyclopropylsulfonylpropanamide.

What is the SMILES notation for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]phenoxy]-N-cyclopropylsulfonylpropanamide?

The canonical SMILES for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]phenoxy]-N-cyclopropylsulfonylpropanamide is Cc1cc(CC(=O)Nc2cc(OC(C)C(=O)NS(=O)(=O)C3CC3)ccc2N(CC(C)C)C2CCCCC2)on1.

What is the InChIKey of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]phenoxy]-N-cyclopropylsulfonylpropanamide?

The InChIKey is BSXZYSXIRRVGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O6S/c1-18(2)17-32(21-8-6-5-7-9-21)26-13-10-22(37-20(4)28(34)31-39(35,36)24-11-12-24)15-25(26)29-27(33)16-23-14-19(3)30-38-23/h10,13-15,18,20-21,24H,5-9,11-12,16-17H2,1-4H3,(H,29,33)(H,31,34).

What are the key properties of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]phenoxy]-N-cyclopropylsulfonylpropanamide?

2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]phenoxy]-N-cyclopropylsulfonylpropanamide has a molecular weight of 560.72 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]phenoxy]-N-cyclopropylsulfonylpropanamide is sourced from PubChem (CID 157452284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).