N-[(2S)-butan-2-yl]-N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-4-methylbenzamide

C26H30FN3O3 — CID 93222607

IUPACN-[(2S)-butan-2-yl]-N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-4-methylbenzamide
SMILESCC[C@H](C)N(Cc1c(-c2ccccc2F)noc1N1CCOCC1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C26H30FN3O3/c1-4-19(3)30(25(31)20-11-9-18(2)10-12-20)17-22-24(21-7-5-6-8-23(21)27)28-33-26(22)29-13-15-32-16-14-29/h5-12,19H,4,13-17H2,1-3H3/t19-/m0/s1
InChIKeyNTTJLBVSSFEOPA-IBGZPJMESA-N
MW451.54 g/mol
LogP5.07
Rot. Bonds7

About N-[(2S)-butan-2-yl]-N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-4-methylbenzamide

N-[(2S)-butan-2-yl]-N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-4-methylbenzamide (PubChem CID 93222607) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-4-methylbenzamide
PubChem CID93222607
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC NameN-[(2S)-butan-2-yl]-N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-4-methylbenzamide
SMILESCC[C@H](C)N(Cc1c(-c2ccccc2F)noc1N1CCOCC1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C26H30FN3O3/c1-4-19(3)30(25(31)20-11-9-18(2)10-12-20)17-22-24(21-7-5-6-8-23(21)27)28-33-26(22)29-13-15-32-16-14-29/h5-12,19H,4,13-17H2,1-3H3/t19-/m0/s1
InChIKeyNTTJLBVSSFEOPA-IBGZPJMESA-N
XLogP5.07
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(2S)-butan-2-yl]-N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-2-methylpropanamide
CID 93222599
N-[(2R)-butan-2-yl]-N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]furan-2-carboxamide
CID 93222596
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
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]-N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-2-methylpropanamide
CID 93207761
N-[(2R)-butan-2-yl]-2-methyl-N-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl]benzamide
CID 93207839
N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)acetamide
CID 46028142
N-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-3-methoxybenzamide
CID 93207780
2-fluoro-N-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl]-N-propan-2-ylbenzamide
CID 46015009
2-fluoro-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46028521

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-4-methylbenzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-4-methylbenzamide (CID 93222607) is N-[(2S)-butan-2-yl]-N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-4-methylbenzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-4-methylbenzamide is CC[C@H](C)N(Cc1c(-c2ccccc2F)noc1N1CCOCC1)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-4-methylbenzamide?
The InChIKey is NTTJLBVSSFEOPA-IBGZPJMESA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-4-19(3)30(25(31)20-11-9-18(2)10-12-20)17-22-24(21-7-5-6-8-23(21)27)28-33-26(22)29-13-15-32-16-14-29/h5-12,19H,4,13-17H2,1-3H3/t19-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-4-methylbenzamide?
N-[(2S)-butan-2-yl]-N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-4-methylbenzamide has a molecular weight of 451.54 g/mol, XLogP of 5.07, 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]-N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 93222607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).