2-[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]-2-piperidin-4-ylacetic acid

C25H26N4O4 — CID 68787155

IUPAC2-[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]-2-piperidin-4-ylacetic acid
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC(C(=O)O)C4CCNCC4)cc3)oc12
InChIInChI=1S/C25H26N4O4/c1-14(2)19-11-15(13-26)12-20-22(19)33-24(28-20)18-5-3-17(4-6-18)23(30)29-21(25(31)32)16-7-9-27-10-8-16/h3-6,11-12,14,16,21,27H,7-10H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyGVWPGNYBSCGSIB-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.67
Rot. Bonds6

About 2-[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]-2-piperidin-4-ylacetic acid

2-[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]-2-piperidin-4-ylacetic acid (PubChem CID 68787155) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]-2-piperidin-4-ylacetic acid.

Molecular Properties

Compound Name2-[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]-2-piperidin-4-ylacetic acid
PubChem CID68787155
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name2-[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]-2-piperidin-4-ylacetic acid
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC(C(=O)O)C4CCNCC4)cc3)oc12
InChIInChI=1S/C25H26N4O4/c1-14(2)19-11-15(13-26)12-20-22(19)33-24(28-20)18-5-3-17(4-6-18)23(30)29-21(25(31)32)16-7-9-27-10-8-16/h3-6,11-12,14,16,21,27H,7-10H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyGVWPGNYBSCGSIB-UHFFFAOYSA-N
XLogP3.67
TPSA128.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]-2-piperidin-4-ylacetic 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-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]-2-piperidin-4-ylacetic acid?
The IUPAC name of 2-[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]-2-piperidin-4-ylacetic acid (CID 68787155) is 2-[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]-2-piperidin-4-ylacetic acid.
What is the SMILES notation for 2-[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]-2-piperidin-4-ylacetic acid?
The canonical SMILES for 2-[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]-2-piperidin-4-ylacetic acid is CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC(C(=O)O)C4CCNCC4)cc3)oc12.
What is the InChIKey of 2-[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]-2-piperidin-4-ylacetic acid?
The InChIKey is GVWPGNYBSCGSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-14(2)19-11-15(13-26)12-20-22(19)33-24(28-20)18-5-3-17(4-6-18)23(30)29-21(25(31)32)16-7-9-27-10-8-16/h3-6,11-12,14,16,21,27H,7-10H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]-2-piperidin-4-ylacetic acid?
2-[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]-2-piperidin-4-ylacetic acid has a molecular weight of 446.51 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]-2-piperidin-4-ylacetic acid is sourced from PubChem (CID 68787155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).