N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide

C26H33N3O5S — CID 24508868

About N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide

N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide (PubChem CID 24508868) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
• PubChem CID: 24508868
• Molecular Formula: C26H33N3O5S
• Molecular Weight: 499.63 g/mol
• Exact Mass: 499.21
• IUPAC Name: N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21
• InChI: InChI=1S/C26H33N3O5S/c1-17(2)20-8-7-9-21(18(3)4)25(20)27-24(30)12-15-29-22-11-10-19(16-23(22)34-26(29)31)35(32,33)28-13-5-6-14-28/h7-11,16-18H,5-6,12-15H2,1-4H3,(H,27,30)
• InChIKey: UMYKBRAQIFUNKL-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 101.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.63
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide?

The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide (CID 24508868) is N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide.

What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide?

The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21.

What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide?

The InChIKey is UMYKBRAQIFUNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-17(2)20-8-7-9-21(18(3)4)25(20)27-24(30)12-15-29-22-11-10-19(16-23(22)34-26(29)31)35(32,33)28-13-5-6-14-28/h7-11,16-18H,5-6,12-15H2,1-4H3,(H,27,30).

What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide?

N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 499.63 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 24508868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).