1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol

C27H39N3O4 — CID 46028045

IUPAC1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(Cc1c(-c2ccccc2)noc1N1CCCCC1C)CC1CCCO1
InChIInChI=1S/C27H39N3O4/c1-3-15-32-20-23(31)17-29(18-24-13-9-16-33-24)19-25-26(22-11-5-4-6-12-22)28-34-27(25)30-14-8-7-10-21(30)2/h3-6,11-12,21,23-24,31H,1,7-10,13-20H2,2H3
InChIKeyKADZKPBQMUMBNS-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.26
Rot. Bonds12

About 1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol

1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 46028045) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
PubChem CID46028045
Molecular FormulaC27H39N3O4
Molecular Weight469.63 g/mol
Exact Mass469.29
IUPAC Name1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(Cc1c(-c2ccccc2)noc1N1CCCCC1C)CC1CCCO1
InChIInChI=1S/C27H39N3O4/c1-3-15-32-20-23(31)17-29(18-24-13-9-16-33-24)19-25-26(22-11-5-4-6-12-22)28-34-27(25)30-14-8-7-10-21(30)2/h3-6,11-12,21,23-24,31H,1,7-10,13-20H2,2H3
InChIKeyKADZKPBQMUMBNS-UHFFFAOYSA-N
XLogP4.26
TPSA71.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93207947
(2R)-1-(2-methylpropoxy)-3-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 93208013
(2R)-1-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 129423468
1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 46025702
1-(furan-2-ylmethoxy)-3-[3-methoxypropyl-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]amino]propan-2-ol
CID 46028039
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 98630861
(2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93217838
(2S)-1-[(2-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 129422627
(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93227529
(2S)-1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93207944
(2S)-1-[2-morpholin-4-ylethyl-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93207990
1-[3-methoxypropyl-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46015055

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol (CID 46028045) is 1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)CN(Cc1c(-c2ccccc2)noc1N1CCCCC1C)CC1CCCO1.
What is the InChIKey of 1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is KADZKPBQMUMBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-3-15-32-20-23(31)17-29(18-24-13-9-16-33-24)19-25-26(22-11-5-4-6-12-22)28-34-27(25)30-14-8-7-10-21(30)2/h3-6,11-12,21,23-24,31H,1,7-10,13-20H2,2H3.
What are the key properties of 1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol?
1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 469.63 g/mol, XLogP of 4.26, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 46028045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).