N-[(2S)-butan-2-yl]-3-fluoro-N-[(3-phenyl-5-thiomorpholin-4-yl-1,2-oxazol-4-yl)methyl]benzamide

C25H28FN3O2S — CID 93207888

IUPACN-[(2S)-butan-2-yl]-3-fluoro-N-[(3-phenyl-5-thiomorpholin-4-yl-1,2-oxazol-4-yl)methyl]benzamide
SMILESCC[C@H](C)N(Cc1c(-c2ccccc2)noc1N1CCSCC1)C(=O)c1cccc(F)c1
InChIInChI=1S/C25H28FN3O2S/c1-3-18(2)29(24(30)20-10-7-11-21(26)16-20)17-22-23(19-8-5-4-6-9-19)27-31-25(22)28-12-14-32-15-13-28/h4-11,16,18H,3,12-15,17H2,1-2H3/t18-/m0/s1
InChIKeyNKIDWBOJAOYLOB-SFHVURJKSA-N
MW453.58 g/mol
LogP5.47
Rot. Bonds7

About N-[(2S)-butan-2-yl]-3-fluoro-N-[(3-phenyl-5-thiomorpholin-4-yl-1,2-oxazol-4-yl)methyl]benzamide

N-[(2S)-butan-2-yl]-3-fluoro-N-[(3-phenyl-5-thiomorpholin-4-yl-1,2-oxazol-4-yl)methyl]benzamide (PubChem CID 93207888) has the molecular formula C25H28FN3O2S and a molecular weight of 453.58 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-3-fluoro-N-[(3-phenyl-5-thiomorpholin-4-yl-1,2-oxazol-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-3-fluoro-N-[(3-phenyl-5-thiomorpholin-4-yl-1,2-oxazol-4-yl)methyl]benzamide
PubChem CID93207888
Molecular FormulaC25H28FN3O2S
Molecular Weight453.58 g/mol
Exact Mass453.19
IUPAC NameN-[(2S)-butan-2-yl]-3-fluoro-N-[(3-phenyl-5-thiomorpholin-4-yl-1,2-oxazol-4-yl)methyl]benzamide
SMILESCC[C@H](C)N(Cc1c(-c2ccccc2)noc1N1CCSCC1)C(=O)c1cccc(F)c1
InChIInChI=1S/C25H28FN3O2S/c1-3-18(2)29(24(30)20-10-7-11-21(26)16-20)17-22-23(19-8-5-4-6-9-19)27-31-25(22)28-12-14-32-15-13-28/h4-11,16,18H,3,12-15,17H2,1-2H3/t18-/m0/s1
InChIKeyNKIDWBOJAOYLOB-SFHVURJKSA-N
XLogP5.47
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-methyl-N-[(3-phenyl-5-thiomorpholin-4-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 46023748
N-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]benzamide
CID 93207768
N-[(2R)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]benzamide
CID 93207767
3-fluoro-N-[[5-(4-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 24718182
N-butan-2-yl-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-3-methoxybenzamide
CID 24719325
N-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-3-methoxybenzamide
CID 93207780
N-butan-2-yl-4-methoxy-N-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl]benzamide
CID 42842164
N-[(2R)-butan-2-yl]-2-methyl-N-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl]benzamide
CID 93207839
N-butan-2-yl-2-methyl-N-[[5-(4-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]propanamide
CID 24718188
4-methyl-N-[(3-phenyl-5-thiomorpholin-4-yl-1,2-oxazol-4-yl)methyl]-N-propylbenzamide
CID 46152821
N-[(2R)-butan-2-yl]-4-fluoro-N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]benzamide
CID 93222594
N-[(2R)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-2-methylpropanamide
CID 93207761

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-3-fluoro-N-[(3-phenyl-5-thiomorpholin-4-yl-1,2-oxazol-4-yl)methyl]benzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-3-fluoro-N-[(3-phenyl-5-thiomorpholin-4-yl-1,2-oxazol-4-yl)methyl]benzamide (CID 93207888) is N-[(2S)-butan-2-yl]-3-fluoro-N-[(3-phenyl-5-thiomorpholin-4-yl-1,2-oxazol-4-yl)methyl]benzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-3-fluoro-N-[(3-phenyl-5-thiomorpholin-4-yl-1,2-oxazol-4-yl)methyl]benzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-3-fluoro-N-[(3-phenyl-5-thiomorpholin-4-yl-1,2-oxazol-4-yl)methyl]benzamide is CC[C@H](C)N(Cc1c(-c2ccccc2)noc1N1CCSCC1)C(=O)c1cccc(F)c1.
What is the InChIKey of N-[(2S)-butan-2-yl]-3-fluoro-N-[(3-phenyl-5-thiomorpholin-4-yl-1,2-oxazol-4-yl)methyl]benzamide?
The InChIKey is NKIDWBOJAOYLOB-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28FN3O2S/c1-3-18(2)29(24(30)20-10-7-11-21(26)16-20)17-22-23(19-8-5-4-6-9-19)27-31-25(22)28-12-14-32-15-13-28/h4-11,16,18H,3,12-15,17H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-3-fluoro-N-[(3-phenyl-5-thiomorpholin-4-yl-1,2-oxazol-4-yl)methyl]benzamide?
N-[(2S)-butan-2-yl]-3-fluoro-N-[(3-phenyl-5-thiomorpholin-4-yl-1,2-oxazol-4-yl)methyl]benzamide has a molecular weight of 453.58 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-3-fluoro-N-[(3-phenyl-5-thiomorpholin-4-yl-1,2-oxazol-4-yl)methyl]benzamide is sourced from PubChem (CID 93207888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).