4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol

C20H21N3O4 — CID 135429461

IUPAC4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1cccnc1-c1noc(-c2cc(C3OCC(C)(C)CO3)ccc2O)n1
InChIInChI=1S/C20H21N3O4/c1-12-5-4-8-21-16(12)17-22-18(27-23-17)14-9-13(6-7-15(14)24)19-25-10-20(2,3)11-26-19/h4-9,19,24H,10-11H2,1-3H3
InChIKeySWYYPGZONYTAFR-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.88
Rot. Bonds3

About 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol

4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 135429461) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID135429461
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1cccnc1-c1noc(-c2cc(C3OCC(C)(C)CO3)ccc2O)n1
InChIInChI=1S/C20H21N3O4/c1-12-5-4-8-21-16(12)17-22-18(27-23-17)14-9-13(6-7-15(14)24)19-25-10-20(2,3)11-26-19/h4-9,19,24H,10-11H2,1-3H3
InChIKeySWYYPGZONYTAFR-UHFFFAOYSA-N
XLogP3.88
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol with MolForge

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Related Compounds

5-fluoro-2-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136905979
2-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886099
5-(3-methyl-2-pyridinyl)-3-[2-[5-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazole
CID 125180484
2,4-dibromo-6-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63111766
3-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-phenylmethoxyphenol
CID 15957098
5-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 63259812
2-[5-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-3-yl]aniline
CID 62340328
1-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
CID 81161112
5-chloro-2-[3-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136847807
4-bromo-2-[5-(3-methyl-2-pyridinyl)-1,2-oxazol-3-yl]phenol
CID 135429335
4-bromo-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)phenol
CID 135429377
4-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83200979

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol (CID 135429461) is 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol is Cc1cccnc1-c1noc(-c2cc(C3OCC(C)(C)CO3)ccc2O)n1.
What is the InChIKey of 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is SWYYPGZONYTAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-12-5-4-8-21-16(12)17-22-18(27-23-17)14-9-13(6-7-15(14)24)19-25-10-20(2,3)11-26-19/h4-9,19,24H,10-11H2,1-3H3.
What are the key properties of 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol?
4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 367.41 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 135429461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).