(2S)-1-[benzyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol

C27H30N2O2 — CID 98629238

IUPAC(2S)-1-[benzyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
SMILESCc1ccccc1C1=NO[C@@H](CN(Cc2ccccc2)C[C@@H](O)Cc2ccccc2)C1
InChIInChI=1S/C27H30N2O2/c1-21-10-8-9-15-26(21)27-17-25(31-28-27)20-29(18-23-13-6-3-7-14-23)19-24(30)16-22-11-4-2-5-12-22/h2-15,24-25,30H,16-20H2,1H3/t24-,25+/m0/s1
InChIKeyHASFMCUKCQLYFI-LOSJGSFVSA-N
MW414.55 g/mol
LogP4.59
Rot. Bonds9

About (2S)-1-[benzyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol

(2S)-1-[benzyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol (PubChem CID 98629238) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (2S)-1-[benzyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
PubChem CID98629238
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name(2S)-1-[benzyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
SMILESCc1ccccc1C1=NO[C@@H](CN(Cc2ccccc2)C[C@@H](O)Cc2ccccc2)C1
InChIInChI=1S/C27H30N2O2/c1-21-10-8-9-15-26(21)27-17-25(31-28-27)20-29(18-23-13-6-3-7-14-23)19-24(30)16-22-11-4-2-5-12-22/h2-15,24-25,30H,16-20H2,1H3/t24-,25+/m0/s1
InChIKeyHASFMCUKCQLYFI-LOSJGSFVSA-N
XLogP4.59
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[benzyl-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
CID 93177489
(2R)-1-[benzyl-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 99730480
(2S)-1-[benzyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93177235
1-[(3-chlorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46014155
1-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46014288
(2S)-1-[(3-chlorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
CID 98629494
(2S)-1-[(3-chlorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
CID 93177204
(2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 99728447
(2S)-1-[(3-chlorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93177243
(2S)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93177479
(2S)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93177246
(2R)-1-[(2,4-difluorophenyl)methyl-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99731136

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol?
The IUPAC name of (2S)-1-[benzyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol (CID 98629238) is (2S)-1-[benzyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol?
The canonical SMILES for (2S)-1-[benzyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol is Cc1ccccc1C1=NO[C@@H](CN(Cc2ccccc2)C[C@@H](O)Cc2ccccc2)C1.
What is the InChIKey of (2S)-1-[benzyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol?
The InChIKey is HASFMCUKCQLYFI-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-21-10-8-9-15-26(21)27-17-25(31-28-27)20-29(18-23-13-6-3-7-14-23)19-24(30)16-22-11-4-2-5-12-22/h2-15,24-25,30H,16-20H2,1H3/t24-,25+/m0/s1.
What are the key properties of (2S)-1-[benzyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol?
(2S)-1-[benzyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol has a molecular weight of 414.55 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol is sourced from PubChem (CID 98629238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).