3-bromo-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C27H30BrN3O4 — CID 98169525

IUPAC3-bromo-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCc1cccc(-c2noc(N3CCOCC3)c2CN(C[C@H]2CCCO2)C(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C27H30BrN3O4/c1-19-5-2-6-20(15-19)25-24(27(35-29-25)30-10-13-33-14-11-30)18-31(17-23-9-4-12-34-23)26(32)21-7-3-8-22(28)16-21/h2-3,5-8,15-16,23H,4,9-14,17-18H2,1H3/t23-/m1/s1
InChIKeyVNDSWPRXIQCSEV-HSZRJFAPSA-N
MW540.46 g/mol
LogP5.07
Rot. Bonds7

About 3-bromo-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

3-bromo-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 98169525) has the molecular formula C27H30BrN3O4 and a molecular weight of 540.46 g/mol. Its IUPAC name is 3-bromo-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID98169525
Molecular FormulaC27H30BrN3O4
Molecular Weight540.46 g/mol
Exact Mass539.14
IUPAC Name3-bromo-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCc1cccc(-c2noc(N3CCOCC3)c2CN(C[C@H]2CCCO2)C(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C27H30BrN3O4/c1-19-5-2-6-20(15-19)25-24(27(35-29-25)30-10-13-33-14-11-30)18-31(17-23-9-4-12-34-23)26(32)21-7-3-8-22(28)16-21/h2-3,5-8,15-16,23H,4,9-14,17-18H2,1H3/t23-/m1/s1
InChIKeyVNDSWPRXIQCSEV-HSZRJFAPSA-N
XLogP5.07
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46028620
4-methyl-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46028612
4-fluoro-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93223098
3-bromo-N-cyclopropyl-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]benzamide
CID 42844060
N-(cyclopropylmethyl)-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]benzamide
CID 46028631
N-(cyclopropylmethyl)-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]propanamide
CID 46028630
N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-propylbenzamide
CID 46028570
N-(cyclopropylmethyl)-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]thiophene-2-carboxamide
CID 46028627
N-[2-(dimethylamino)ethyl]-3-fluoro-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]benzamide
CID 46153638
2-methoxy-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-propylacetamide
CID 42844069
N-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93206888
N-cyclopropyl-4-methoxy-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]benzamide
CID 46028544

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-bromo-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 98169525) is 3-bromo-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is Cc1cccc(-c2noc(N3CCOCC3)c2CN(C[C@H]2CCCO2)C(=O)c2cccc(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is VNDSWPRXIQCSEV-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30BrN3O4/c1-19-5-2-6-20(15-19)25-24(27(35-29-25)30-10-13-33-14-11-30)18-31(17-23-9-4-12-34-23)26(32)21-7-3-8-22(28)16-21/h2-3,5-8,15-16,23H,4,9-14,17-18H2,1H3/t23-/m1/s1.
What are the key properties of 3-bromo-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
3-bromo-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 540.46 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98169525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).