(2S)-1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol

C23H29N3O4 — CID 7038425

IUPAC(2S)-1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol
SMILESCc1noc(COc2ccccc2OC[C@@H](O)CN(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C23H29N3O4/c1-17(2)26(13-19-9-5-4-6-10-19)14-20(27)15-28-21-11-7-8-12-22(21)29-16-23-24-18(3)25-30-23/h4-12,17,20,27H,13-16H2,1-3H3/t20-/m0/s1
InChIKeyGYHQROWBQCPTKR-FQEVSTJZSA-N
MW411.50 g/mol
LogP3.61
Rot. Bonds11

About (2S)-1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol

(2S)-1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol (PubChem CID 7038425) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is (2S)-1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol
PubChem CID7038425
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name(2S)-1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol
SMILESCc1noc(COc2ccccc2OC[C@@H](O)CN(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C23H29N3O4/c1-17(2)26(13-19-9-5-4-6-10-19)14-20(27)15-28-21-11-7-8-12-22(21)29-16-23-24-18(3)25-30-23/h4-12,17,20,27H,13-16H2,1-3H3/t20-/m0/s1
InChIKeyGYHQROWBQCPTKR-FQEVSTJZSA-N
XLogP3.61
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-Isopropyl-N-((3-p-tolyl-1,2,4-oxadiazol-5-yl)methyl)-2-(p-tolyloxy)acetamide
CID 2215326
2-phenoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide
CID 2987737
2-(4-ethylphenoxy)-N-isopropyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 2992442
2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]-, monohydrochloride
CID 6602749
2-(4-methylphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(propan-2-yl)acetamide
CID 16475480
5-[(2-Methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 705847
2-(2-methoxyphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 2228413
N-isopropyl-2-(2-methoxyphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 2984807
N-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(2-methoxyphenoxy)-N-(propan-2-yl)acetamide
CID 3159108
N-{[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-YL]methyl}-2-(4-methylphenoxy)-N-(propan-2-YL)propanamide
CID 16013610
5-[(4-Methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 912623
2-(4-methoxyphenoxy)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 6472206

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol (CID 7038425) is (2S)-1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol is Cc1noc(COc2ccccc2OC[C@@H](O)CN(Cc2ccccc2)C(C)C)n1.
What is the InChIKey of (2S)-1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol?
The InChIKey is GYHQROWBQCPTKR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-17(2)26(13-19-9-5-4-6-10-19)14-20(27)15-28-21-11-7-8-12-22(21)29-16-23-24-18(3)25-30-23/h4-12,17,20,27H,13-16H2,1-3H3/t20-/m0/s1.
What are the key properties of (2S)-1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol?
(2S)-1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol has a molecular weight of 411.50 g/mol, XLogP of 3.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol is sourced from PubChem (CID 7038425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).