3,5-dimethyl-4-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole

C21H21N3OS — CID 2999518

IUPAC3,5-dimethyl-4-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole
SMILESCc1noc(C)c1CSc1nc2ccccc2n1CCc1ccccc1
InChIInChI=1S/C21H21N3OS/c1-15-18(16(2)25-23-15)14-26-21-22-19-10-6-7-11-20(19)24(21)13-12-17-8-4-3-5-9-17/h3-11H,12-14H2,1-2H3
InChIKeyGNGNFNWCUNUURP-UHFFFAOYSA-N
MW363.49 g/mol
LogP5.18
Rot. Bonds6

About 3,5-dimethyl-4-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole

3,5-dimethyl-4-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole (PubChem CID 2999518) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole
PubChem CID2999518
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name3,5-dimethyl-4-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole
SMILESCc1noc(C)c1CSc1nc2ccccc2n1CCc1ccccc1
InChIInChI=1S/C21H21N3OS/c1-15-18(16(2)25-23-15)14-26-21-22-19-10-6-7-11-20(19)24(21)13-12-17-8-4-3-5-9-17/h3-11H,12-14H2,1-2H3
InChIKeyGNGNFNWCUNUURP-UHFFFAOYSA-N
XLogP5.18
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.49
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole (CID 2999518) is 3,5-dimethyl-4-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole is Cc1noc(C)c1CSc1nc2ccccc2n1CCc1ccccc1.
What is the InChIKey of 3,5-dimethyl-4-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole?
The InChIKey is GNGNFNWCUNUURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-15-18(16(2)25-23-15)14-26-21-22-19-10-6-7-11-20(19)24(21)13-12-17-8-4-3-5-9-17/h3-11H,12-14H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole?
3,5-dimethyl-4-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole has a molecular weight of 363.49 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 2999518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).