(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]amino]phenyl]methyl]-1,1-dioxothian-4-ol

C32H36FN3O4S — CID 131739249

IUPAC(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]amino]phenyl]methyl]-1,1-dioxothian-4-ol
SMILESCC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(Nc4cc(-c5ccc(F)cc5)on4)cc3)[C@@H]2O)c1
InChIInChI=1S/C32H36FN3O4S/c1-32(2,3)25-6-4-5-22(16-25)18-34-28-20-41(38,39)19-24(31(28)37)15-21-7-13-27(14-8-21)35-30-17-29(40-36-30)23-9-11-26(33)12-10-23/h4-14,16-17,24,28,31,34,37H,15,18-20H2,1-3H3,(H,35,36)/t24-,28+,31+/m1/s1
InChIKeyKFLUYWISKLPXSA-JWZRJXMASA-N
MW577.72 g/mol
LogP5.63
Rot. Bonds8

About (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]amino]phenyl]methyl]-1,1-dioxothian-4-ol

(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]amino]phenyl]methyl]-1,1-dioxothian-4-ol (PubChem CID 131739249) has the molecular formula C32H36FN3O4S and a molecular weight of 577.72 g/mol. Its IUPAC name is (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]amino]phenyl]methyl]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]amino]phenyl]methyl]-1,1-dioxothian-4-ol
PubChem CID131739249
Molecular FormulaC32H36FN3O4S
Molecular Weight577.72 g/mol
Exact Mass577.24
IUPAC Name(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]amino]phenyl]methyl]-1,1-dioxothian-4-ol
SMILESCC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(Nc4cc(-c5ccc(F)cc5)on4)cc3)[C@@H]2O)c1
InChIInChI=1S/C32H36FN3O4S/c1-32(2,3)25-6-4-5-22(16-25)18-34-28-20-41(38,39)19-24(31(28)37)15-21-7-13-27(14-8-21)35-30-17-29(40-36-30)23-9-11-26(33)12-10-23/h4-14,16-17,24,28,31,34,37H,15,18-20H2,1-3H3,(H,35,36)/t24-,28+,31+/m1/s1
InChIKeyKFLUYWISKLPXSA-JWZRJXMASA-N
XLogP5.63
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]amino]phenyl]methyl]-1,1-dioxothian-4-ol with MolForge

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Related Compounds

(3S,4S,5R)-3-[(4-amino-3-fluoro-5-phenylphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 25195984
(3S,4S,5R)-3-[(4-amino-3-ethenyl-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 131739097
2-amino-5-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-N-(2-fluoroethyl)benzamide
CID 44625178
(3S,4S,5R)-3-[(4-amino-3-butoxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 25196088
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3-methoxypropyl)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 25195987
(3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol;dihydrochloride
CID 131739254
(3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol
CID 141233542
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol
CID 57384271
(3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 51890027
(3S,4S)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 51890029
4-[(4-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 60665713
(3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[(3-propoxyphenyl)methyl]thian-4-ol
CID 24877750

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]amino]phenyl]methyl]-1,1-dioxothian-4-ol?
The IUPAC name of (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]amino]phenyl]methyl]-1,1-dioxothian-4-ol (CID 131739249) is (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]amino]phenyl]methyl]-1,1-dioxothian-4-ol.
What is the SMILES notation for (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]amino]phenyl]methyl]-1,1-dioxothian-4-ol?
The canonical SMILES for (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]amino]phenyl]methyl]-1,1-dioxothian-4-ol is CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(Nc4cc(-c5ccc(F)cc5)on4)cc3)[C@@H]2O)c1.
What is the InChIKey of (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]amino]phenyl]methyl]-1,1-dioxothian-4-ol?
The InChIKey is KFLUYWISKLPXSA-JWZRJXMASA-N. The full InChI is InChI=1S/C32H36FN3O4S/c1-32(2,3)25-6-4-5-22(16-25)18-34-28-20-41(38,39)19-24(31(28)37)15-21-7-13-27(14-8-21)35-30-17-29(40-36-30)23-9-11-26(33)12-10-23/h4-14,16-17,24,28,31,34,37H,15,18-20H2,1-3H3,(H,35,36)/t24-,28+,31+/m1/s1.
What are the key properties of (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]amino]phenyl]methyl]-1,1-dioxothian-4-ol?
(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]amino]phenyl]methyl]-1,1-dioxothian-4-ol has a molecular weight of 577.72 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]amino]phenyl]methyl]-1,1-dioxothian-4-ol is sourced from PubChem (CID 131739249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).