2-[[4-[2-cyclopropyl-5-(3-methylphenyl)-2H-1,3-oxazol-3-yl]triazol-2-yl]methyl]-4-(methoxymethyl)-1,3-oxazole

C21H23N5O3 — CID 151437978

IUPAC2-[[4-[2-cyclopropyl-5-(3-methylphenyl)-2H-1,3-oxazol-3-yl]triazol-2-yl]methyl]-4-(methoxymethyl)-1,3-oxazole
SMILESCOCc1coc(Cn2ncc(N3C=C(c4cccc(C)c4)OC3C3CC3)n2)n1
InChIInChI=1S/C21H23N5O3/c1-14-4-3-5-16(8-14)18-10-25(21(29-18)15-6-7-15)19-9-22-26(24-19)11-20-23-17(12-27-2)13-28-20/h3-5,8-10,13,15,21H,6-7,11-12H2,1-2H3
InChIKeyPDXLOBHVVPSSHP-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.34
Rot. Bonds7

About 2-[[4-[2-cyclopropyl-5-(3-methylphenyl)-2H-1,3-oxazol-3-yl]triazol-2-yl]methyl]-4-(methoxymethyl)-1,3-oxazole

2-[[4-[2-cyclopropyl-5-(3-methylphenyl)-2H-1,3-oxazol-3-yl]triazol-2-yl]methyl]-4-(methoxymethyl)-1,3-oxazole (PubChem CID 151437978) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[[4-[2-cyclopropyl-5-(3-methylphenyl)-2H-1,3-oxazol-3-yl]triazol-2-yl]methyl]-4-(methoxymethyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-[2-cyclopropyl-5-(3-methylphenyl)-2H-1,3-oxazol-3-yl]triazol-2-yl]methyl]-4-(methoxymethyl)-1,3-oxazole
PubChem CID151437978
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name2-[[4-[2-cyclopropyl-5-(3-methylphenyl)-2H-1,3-oxazol-3-yl]triazol-2-yl]methyl]-4-(methoxymethyl)-1,3-oxazole
SMILESCOCc1coc(Cn2ncc(N3C=C(c4cccc(C)c4)OC3C3CC3)n2)n1
InChIInChI=1S/C21H23N5O3/c1-14-4-3-5-16(8-14)18-10-25(21(29-18)15-6-7-15)19-9-22-26(24-19)11-20-23-17(12-27-2)13-28-20/h3-5,8-10,13,15,21H,6-7,11-12H2,1-2H3
InChIKeyPDXLOBHVVPSSHP-UHFFFAOYSA-N
XLogP3.34
TPSA78.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-cyclopropyl-5-(3-methylphenyl)-2H-1,3-oxazol-3-yl]triazol-2-yl]methyl]-4-(methoxymethyl)-1,3-oxazole?
The IUPAC name of 2-[[4-[2-cyclopropyl-5-(3-methylphenyl)-2H-1,3-oxazol-3-yl]triazol-2-yl]methyl]-4-(methoxymethyl)-1,3-oxazole (CID 151437978) is 2-[[4-[2-cyclopropyl-5-(3-methylphenyl)-2H-1,3-oxazol-3-yl]triazol-2-yl]methyl]-4-(methoxymethyl)-1,3-oxazole.
What is the SMILES notation for 2-[[4-[2-cyclopropyl-5-(3-methylphenyl)-2H-1,3-oxazol-3-yl]triazol-2-yl]methyl]-4-(methoxymethyl)-1,3-oxazole?
The canonical SMILES for 2-[[4-[2-cyclopropyl-5-(3-methylphenyl)-2H-1,3-oxazol-3-yl]triazol-2-yl]methyl]-4-(methoxymethyl)-1,3-oxazole is COCc1coc(Cn2ncc(N3C=C(c4cccc(C)c4)OC3C3CC3)n2)n1.
What is the InChIKey of 2-[[4-[2-cyclopropyl-5-(3-methylphenyl)-2H-1,3-oxazol-3-yl]triazol-2-yl]methyl]-4-(methoxymethyl)-1,3-oxazole?
The InChIKey is PDXLOBHVVPSSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-14-4-3-5-16(8-14)18-10-25(21(29-18)15-6-7-15)19-9-22-26(24-19)11-20-23-17(12-27-2)13-28-20/h3-5,8-10,13,15,21H,6-7,11-12H2,1-2H3.
What are the key properties of 2-[[4-[2-cyclopropyl-5-(3-methylphenyl)-2H-1,3-oxazol-3-yl]triazol-2-yl]methyl]-4-(methoxymethyl)-1,3-oxazole?
2-[[4-[2-cyclopropyl-5-(3-methylphenyl)-2H-1,3-oxazol-3-yl]triazol-2-yl]methyl]-4-(methoxymethyl)-1,3-oxazole has a molecular weight of 393.45 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-cyclopropyl-5-(3-methylphenyl)-2H-1,3-oxazol-3-yl]triazol-2-yl]methyl]-4-(methoxymethyl)-1,3-oxazole is sourced from PubChem (CID 151437978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).