1-[2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazol-5-yl]ethanone

C17H13ClN4O2 — CID 159959596

IUPAC1-[2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazol-5-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(Cl)cc3o1)n2C
InChIInChI=1S/C17H13ClN4O2/c1-9(23)10-3-6-14-13(7-10)19-16(22(14)2)21-17-20-12-5-4-11(18)8-15(12)24-17/h3-8H,1-2H3,(H,19,20,21)
InChIKeyHJPCRFODECUJAZ-UHFFFAOYSA-N
MW340.77 g/mol
LogP4.31
Rot. Bonds3

About 1-[2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazol-5-yl]ethanone

1-[2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazol-5-yl]ethanone (PubChem CID 159959596) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is 1-[2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazol-5-yl]ethanone
PubChem CID159959596
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Name1-[2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazol-5-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(Cl)cc3o1)n2C
InChIInChI=1S/C17H13ClN4O2/c1-9(23)10-3-6-14-13(7-10)19-16(22(14)2)21-17-20-12-5-4-11(18)8-15(12)24-17/h3-8H,1-2H3,(H,19,20,21)
InChIKeyHJPCRFODECUJAZ-UHFFFAOYSA-N
XLogP4.31
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazol-5-yl]ethanone?
The IUPAC name of 1-[2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazol-5-yl]ethanone (CID 159959596) is 1-[2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazol-5-yl]ethanone is CC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(Cl)cc3o1)n2C.
What is the InChIKey of 1-[2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazol-5-yl]ethanone?
The InChIKey is HJPCRFODECUJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c1-9(23)10-3-6-14-13(7-10)19-16(22(14)2)21-17-20-12-5-4-11(18)8-15(12)24-17/h3-8H,1-2H3,(H,19,20,21).
What are the key properties of 1-[2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazol-5-yl]ethanone?
1-[2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazol-5-yl]ethanone has a molecular weight of 340.77 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazol-5-yl]ethanone is sourced from PubChem (CID 159959596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).