2-(3-tert-butylphenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide

C23H27F2N3O5S — CID 70924521

About 2-(3-tert-butylphenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide

2-(3-tert-butylphenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide (PubChem CID 70924521) has the molecular formula C23H27F2N3O5S and a molecular weight of 495.55 g/mol. Its IUPAC name is 2-(3-tert-butylphenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(3-tert-butylphenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
• PubChem CID: 70924521
• Molecular Formula: C23H27F2N3O5S
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.16
• IUPAC Name: 2-(3-tert-butylphenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
• SMILES: C[C@@H](NC(=O)C1COC(Oc2cccc(C(C)(C)C)c2)=N1)c1cc(F)c(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C23H27F2N3O5S/c1-13(14-9-17(24)20(18(25)10-14)28-34(5,30)31)26-21(29)19-12-32-22(27-19)33-16-8-6-7-15(11-16)23(2,3)4/h6-11,13,19,28H,12H2,1-5H3,(H,26,29)/t13-,19?/m1/s1
• InChIKey: MLSYNSZZVPYRKC-BSOCMFCZSA-N
• XLogP: 3.64
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-(3-tert-butylphenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide (CID 70924521) is 2-(3-tert-butylphenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-(3-tert-butylphenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-(3-tert-butylphenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide is C[C@@H](NC(=O)C1COC(Oc2cccc(C(C)(C)C)c2)=N1)c1cc(F)c(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of 2-(3-tert-butylphenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?

The InChIKey is MLSYNSZZVPYRKC-BSOCMFCZSA-N. The full InChI is InChI=1S/C23H27F2N3O5S/c1-13(14-9-17(24)20(18(25)10-14)28-34(5,30)31)26-21(29)19-12-32-22(27-19)33-16-8-6-7-15(11-16)23(2,3)4/h6-11,13,19,28H,12H2,1-5H3,(H,26,29)/t13-,19?/m1/s1.

What are the key properties of 2-(3-tert-butylphenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?

2-(3-tert-butylphenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide has a molecular weight of 495.55 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butylphenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 70924521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).