3-amino-5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-one

C17H17N5O3 — CID 126692116

IUPAC3-amino-5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-one
SMILESCc1noc(C)c1-c1cc(-c2c(C)noc2C)c2[nH]c(=O)n(N)c2c1
InChIInChI=1S/C17H17N5O3/c1-7-14(9(3)24-20-7)11-5-12(15-8(2)21-25-10(15)4)16-13(6-11)22(18)17(23)19-16/h5-6H,18H2,1-4H3,(H,19,23)
InChIKeyVRMIHROMWAEBIK-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.59
Rot. Bonds2

About 3-amino-5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-one

3-amino-5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-one (PubChem CID 126692116) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 3-amino-5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-amino-5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-one
PubChem CID126692116
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name3-amino-5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-one
SMILESCc1noc(C)c1-c1cc(-c2c(C)noc2C)c2[nH]c(=O)n(N)c2c1
InChIInChI=1S/C17H17N5O3/c1-7-14(9(3)24-20-7)11-5-12(15-8(2)21-25-10(15)4)16-13(6-11)22(18)17(23)19-16/h5-6H,18H2,1-4H3,(H,19,23)
InChIKeyVRMIHROMWAEBIK-UHFFFAOYSA-N
XLogP2.59
TPSA115.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-one?
The IUPAC name of 3-amino-5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-one (CID 126692116) is 3-amino-5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-amino-5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-amino-5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-one is Cc1noc(C)c1-c1cc(-c2c(C)noc2C)c2[nH]c(=O)n(N)c2c1.
What is the InChIKey of 3-amino-5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-one?
The InChIKey is VRMIHROMWAEBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-7-14(9(3)24-20-7)11-5-12(15-8(2)21-25-10(15)4)16-13(6-11)22(18)17(23)19-16/h5-6H,18H2,1-4H3,(H,19,23).
What are the key properties of 3-amino-5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-one?
3-amino-5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-one has a molecular weight of 339.36 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 126692116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).