3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)benzamide

C27H32N4O6S — CID 4852264

About 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)benzamide

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 4852264) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)benzamide
• PubChem CID: 4852264
• Molecular Formula: C27H32N4O6S
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.20
• IUPAC Name: 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)benzamide
• SMILES: Cc1noc(C)c1COc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1
• InChI: InChI=1S/C27H32N4O6S/c1-19-24(20(2)37-29-19)18-36-22-7-5-6-21(16-22)27(32)28-25-17-23(8-9-26(25)30-10-3-4-11-30)38(33,34)31-12-14-35-15-13-31/h5-9,16-17H,3-4,10-15,18H2,1-2H3,(H,28,32)
• InChIKey: ZRCLYHIQLZVTJB-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 114.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)benzamide?

The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)benzamide (CID 4852264) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)benzamide.

What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)benzamide?

The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)benzamide is Cc1noc(C)c1COc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1.

What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)benzamide?

The InChIKey is ZRCLYHIQLZVTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6S/c1-19-24(20(2)37-29-19)18-36-22-7-5-6-21(16-22)27(32)28-25-17-23(8-9-26(25)30-10-3-4-11-30)38(33,34)31-12-14-35-15-13-31/h5-9,16-17H,3-4,10-15,18H2,1-2H3,(H,28,32).

What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)benzamide?

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 540.64 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 4852264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).