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

C23H25F2N3O5S — CID 70924562

IUPAC2-(2-butoxyphenyl)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide
SMILESCCCCOc1ccccc1-c1nc(C(=O)N[C@H](C)c2cc(F)c(NS(C)(=O)=O)c(F)c2)co1
InChIInChI=1S/C23H25F2N3O5S/c1-4-5-10-32-20-9-7-6-8-16(20)23-27-19(13-33-23)22(29)26-14(2)15-11-17(24)21(18(25)12-15)28-34(3,30)31/h6-9,11-14,28H,4-5,10H2,1-3H3,(H,26,29)/t14-/m1/s1
InChIKeyUCAQLSACHXRDBT-CQSZACIVSA-N
MW493.53 g/mol
LogP4.66
Rot. Bonds10

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

2-(2-butoxyphenyl)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 70924562) has the molecular formula C23H25F2N3O5S and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-(2-butoxyphenyl)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-butoxyphenyl)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide
PubChem CID70924562
Molecular FormulaC23H25F2N3O5S
Molecular Weight493.53 g/mol
Exact Mass493.15
IUPAC Name2-(2-butoxyphenyl)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide
SMILESCCCCOc1ccccc1-c1nc(C(=O)N[C@H](C)c2cc(F)c(NS(C)(=O)=O)c(F)c2)co1
InChIInChI=1S/C23H25F2N3O5S/c1-4-5-10-32-20-9-7-6-8-16(20)23-27-19(13-33-23)22(29)26-14(2)15-11-17(24)21(18(25)12-15)28-34(3,30)31/h6-9,11-14,28H,4-5,10H2,1-3H3,(H,26,29)/t14-/m1/s1
InChIKeyUCAQLSACHXRDBT-CQSZACIVSA-N
XLogP4.66
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyphenyl)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(2-butoxyphenyl)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide (CID 70924562) is 2-(2-butoxyphenyl)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(2-butoxyphenyl)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(2-butoxyphenyl)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide is CCCCOc1ccccc1-c1nc(C(=O)N[C@H](C)c2cc(F)c(NS(C)(=O)=O)c(F)c2)co1.
What is the InChIKey of 2-(2-butoxyphenyl)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is UCAQLSACHXRDBT-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25F2N3O5S/c1-4-5-10-32-20-9-7-6-8-16(20)23-27-19(13-33-23)22(29)26-14(2)15-11-17(24)21(18(25)12-15)28-34(3,30)31/h6-9,11-14,28H,4-5,10H2,1-3H3,(H,26,29)/t14-/m1/s1.
What are the key properties of 2-(2-butoxyphenyl)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide?
2-(2-butoxyphenyl)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 493.53 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyphenyl)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 70924562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).