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'}

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Related Compounds

CID 44570610
CID 44570610
CID 135985827
CID 135985827
CID 135985856
CID 135985856
CID 135985857
CID 135985857
CID 135985864
CID 135985864
CID 135985866
CID 135985866
CID 136069550
CID 136069550
CID 136069551
CID 136069551
CID 136069552
CID 136069552
CID 136069553
CID 136069553
CID 136069558
CID 136069558
CID 26698851
CID 26698851

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).