4-methyl-2-[[5-[(3S)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]-1,3-benzoxazole

C22H21N3O2 — CID 95136288

IUPAC4-methyl-2-[[5-[(3S)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]-1,3-benzoxazole
SMILESCc1cccc2oc(Cn3cnc(-c4ccccc4)c3[C@@H]3CCOC3)nc12
InChIInChI=1S/C22H21N3O2/c1-15-6-5-9-18-20(15)24-19(27-18)12-25-14-23-21(16-7-3-2-4-8-16)22(25)17-10-11-26-13-17/h2-9,14,17H,10-13H2,1H3/t17-/m1/s1
InChIKeyVEFFJJNGNOXHES-QGZVFWFLSA-N
MW359.43 g/mol
LogP4.55
Rot. Bonds4

About 4-methyl-2-[[5-[(3S)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]-1,3-benzoxazole

4-methyl-2-[[5-[(3S)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]-1,3-benzoxazole (PubChem CID 95136288) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-methyl-2-[[5-[(3S)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name4-methyl-2-[[5-[(3S)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]-1,3-benzoxazole
PubChem CID95136288
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name4-methyl-2-[[5-[(3S)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]-1,3-benzoxazole
SMILESCc1cccc2oc(Cn3cnc(-c4ccccc4)c3[C@@H]3CCOC3)nc12
InChIInChI=1S/C22H21N3O2/c1-15-6-5-9-18-20(15)24-19(27-18)12-25-14-23-21(16-7-3-2-4-8-16)22(25)17-10-11-26-13-17/h2-9,14,17H,10-13H2,1H3/t17-/m1/s1
InChIKeyVEFFJJNGNOXHES-QGZVFWFLSA-N
XLogP4.55
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[5-[(3S)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 4-methyl-2-[[5-[(3S)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]-1,3-benzoxazole (CID 95136288) is 4-methyl-2-[[5-[(3S)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 4-methyl-2-[[5-[(3S)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 4-methyl-2-[[5-[(3S)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]-1,3-benzoxazole is Cc1cccc2oc(Cn3cnc(-c4ccccc4)c3[C@@H]3CCOC3)nc12.
What is the InChIKey of 4-methyl-2-[[5-[(3S)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]-1,3-benzoxazole?
The InChIKey is VEFFJJNGNOXHES-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-15-6-5-9-18-20(15)24-19(27-18)12-25-14-23-21(16-7-3-2-4-8-16)22(25)17-10-11-26-13-17/h2-9,14,17H,10-13H2,1H3/t17-/m1/s1.
What are the key properties of 4-methyl-2-[[5-[(3S)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]-1,3-benzoxazole?
4-methyl-2-[[5-[(3S)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]-1,3-benzoxazole has a molecular weight of 359.43 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[5-[(3S)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 95136288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).