2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide

C29H37FN4O4S — CID 44566020

About 2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide

2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide (PubChem CID 44566020) has the molecular formula C29H37FN4O4S and a molecular weight of 556.70 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide
• PubChem CID: 44566020
• Molecular Formula: C29H37FN4O4S
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.25
• IUPAC Name: 2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide
• SMILES: CS(=O)(=O)CCC(CN1CCc2cc(F)ccc21)NC(=O)C(CC1CCCCC1)Nc1nc2ccccc2o1
• InChI: InChI=1S/C29H37FN4O4S/c1-39(36,37)16-14-23(19-34-15-13-21-18-22(30)11-12-26(21)34)31-28(35)25(17-20-7-3-2-4-8-20)33-29-32-24-9-5-6-10-27(24)38-29/h5-6,9-12,18,20,23,25H,2-4,7-8,13-17,19H2,1H3,(H,31,35)(H,32,33)
• InChIKey: ARYCNRSFOFAKOU-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 104.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide?

The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide (CID 44566020) is 2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide.

What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide?

The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide is CS(=O)(=O)CCC(CN1CCc2cc(F)ccc21)NC(=O)C(CC1CCCCC1)Nc1nc2ccccc2o1.

What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide?

The InChIKey is ARYCNRSFOFAKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O4S/c1-39(36,37)16-14-23(19-34-15-13-21-18-22(30)11-12-26(21)34)31-28(35)25(17-20-7-3-2-4-8-20)33-29-32-24-9-5-6-10-27(24)38-29/h5-6,9-12,18,20,23,25H,2-4,7-8,13-17,19H2,1H3,(H,31,35)(H,32,33).

What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide?

2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide has a molecular weight of 556.70 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide is sourced from PubChem (CID 44566020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).