2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-1,3-benzoxazole

C23H19N3OS — CID 1270428

IUPAC2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-1,3-benzoxazole
SMILESc1ccc(CCn2c(CSc3nc4ccccc4o3)nc3ccccc32)cc1
InChIInChI=1S/C23H19N3OS/c1-2-8-17(9-3-1)14-15-26-20-12-6-4-10-18(20)24-22(26)16-28-23-25-19-11-5-7-13-21(19)27-23/h1-13H,14-16H2
InChIKeyBAMUKAJYVPDARW-UHFFFAOYSA-N
MW385.49 g/mol
LogP5.71
Rot. Bonds6

About 2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-1,3-benzoxazole

2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-1,3-benzoxazole (PubChem CID 1270428) has the molecular formula C23H19N3OS and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-1,3-benzoxazole
PubChem CID1270428
Molecular FormulaC23H19N3OS
Molecular Weight385.49 g/mol
Exact Mass385.12
IUPAC Name2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-1,3-benzoxazole
SMILESc1ccc(CCn2c(CSc3nc4ccccc4o3)nc3ccccc32)cc1
InChIInChI=1S/C23H19N3OS/c1-2-8-17(9-3-1)14-15-26-20-12-6-4-10-18(20)24-22(26)16-28-23-25-19-11-5-7-13-21(19)27-23/h1-13H,14-16H2
InChIKeyBAMUKAJYVPDARW-UHFFFAOYSA-N
XLogP5.71
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.49
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-1,3-benzoxazole (CID 1270428) is 2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-1,3-benzoxazole is c1ccc(CCn2c(CSc3nc4ccccc4o3)nc3ccccc32)cc1.
What is the InChIKey of 2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-1,3-benzoxazole?
The InChIKey is BAMUKAJYVPDARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3OS/c1-2-8-17(9-3-1)14-15-26-20-12-6-4-10-18(20)24-22(26)16-28-23-25-19-11-5-7-13-21(19)27-23/h1-13H,14-16H2.
What are the key properties of 2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-1,3-benzoxazole?
2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-1,3-benzoxazole has a molecular weight of 385.49 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 1270428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).