4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanamide

C16H16N6O4 — CID 135985865

IUPAC4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanamide
SMILESNC(=O)CCC(c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1
InChIInChI=1S/C16H16N6O4/c17-14(23)7-6-12(16-18-11-3-1-2-4-13(11)26-16)22-9-10(19-21-22)5-8-15(24)20-25/h1-5,8-9,12,25H,6-7H2,(H2,17,23)(H,20,24)/b8-5+
InChIKeyYHUKUCLLGWDNFM-VMPITWQZSA-N
MW356.34 g/mol
LogP0.79
Rot. Bonds7

About 4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanamide

4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanamide (PubChem CID 135985865) has the molecular formula C16H16N6O4 and a molecular weight of 356.34 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanamide
PubChem CID135985865
Molecular FormulaC16H16N6O4
Molecular Weight356.34 g/mol
Exact Mass356.12
IUPAC Name4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanamide
SMILESNC(=O)CCC(c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1
InChIInChI=1S/C16H16N6O4/c17-14(23)7-6-12(16-18-11-3-1-2-4-13(11)26-16)22-9-10(19-21-22)5-8-15(24)20-25/h1-5,8-9,12,25H,6-7H2,(H2,17,23)(H,20,24)/b8-5+
InChIKeyYHUKUCLLGWDNFM-VMPITWQZSA-N
XLogP0.79
TPSA149.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanamide 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 4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanamide?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanamide (CID 135985865) is 4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanamide.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanamide?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanamide is NC(=O)CCC(c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanamide?
The InChIKey is YHUKUCLLGWDNFM-VMPITWQZSA-N. The full InChI is InChI=1S/C16H16N6O4/c17-14(23)7-6-12(16-18-11-3-1-2-4-13(11)26-16)22-9-10(19-21-22)5-8-15(24)20-25/h1-5,8-9,12,25H,6-7H2,(H2,17,23)(H,20,24)/b8-5+.
What are the key properties of 4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanamide?
4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanamide has a molecular weight of 356.34 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanamide is sourced from PubChem (CID 135985865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).