2-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]oxan-4-yl]acetic acid

C16H19N3O5 — CID 119214905

IUPAC2-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)Cn2c(=O)[nH]c3ccccc32)CCOCC1
InChIInChI=1S/C16H19N3O5/c20-13(18-16(9-14(21)22)5-7-24-8-6-16)10-19-12-4-2-1-3-11(12)17-15(19)23/h1-4H,5-10H2,(H,17,23)(H,18,20)(H,21,22)
InChIKeyOTDMHWCQMYZGFF-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.47
Rot. Bonds5

About 2-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]oxan-4-yl]acetic acid

2-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]oxan-4-yl]acetic acid (PubChem CID 119214905) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]oxan-4-yl]acetic acid
PubChem CID119214905
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name2-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)Cn2c(=O)[nH]c3ccccc32)CCOCC1
InChIInChI=1S/C16H19N3O5/c20-13(18-16(9-14(21)22)5-7-24-8-6-16)10-19-12-4-2-1-3-11(12)17-15(19)23/h1-4H,5-10H2,(H,17,23)(H,18,20)(H,21,22)
InChIKeyOTDMHWCQMYZGFF-UHFFFAOYSA-N
XLogP0.47
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]oxan-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]oxan-4-yl]acetic acid (CID 119214905) is 2-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]oxan-4-yl]acetic acid is O=C(O)CC1(NC(=O)Cn2c(=O)[nH]c3ccccc32)CCOCC1.
What is the InChIKey of 2-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]oxan-4-yl]acetic acid?
The InChIKey is OTDMHWCQMYZGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c20-13(18-16(9-14(21)22)5-7-24-8-6-16)10-19-12-4-2-1-3-11(12)17-15(19)23/h1-4H,5-10H2,(H,17,23)(H,18,20)(H,21,22).
What are the key properties of 2-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]oxan-4-yl]acetic acid?
2-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]oxan-4-yl]acetic acid has a molecular weight of 333.34 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119214905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).