N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)-1,2-oxazol-5-amine

C26H30N4O5 — CID 10162707

IUPACN-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)-1,2-oxazol-5-amine
SMILESO=[N+]([O-])c1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIInChI=1S/C26H30N4O5/c31-30(32)22-8-5-7-21(16-22)23-17-26(35-27-23)29(14-6-13-28-11-3-1-2-4-12-28)18-20-9-10-24-25(15-20)34-19-33-24/h5,7-10,15-17H,1-4,6,11-14,18-19H2
InChIKeySUTYVKBDMFTKBS-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.25
Rot. Bonds9

About N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)-1,2-oxazol-5-amine

N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)-1,2-oxazol-5-amine (PubChem CID 10162707) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)-1,2-oxazol-5-amine.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)-1,2-oxazol-5-amine
PubChem CID10162707
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC NameN-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)-1,2-oxazol-5-amine
SMILESO=[N+]([O-])c1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIInChI=1S/C26H30N4O5/c31-30(32)22-8-5-7-21(16-22)23-17-26(35-27-23)29(14-6-13-28-11-3-1-2-4-12-28)18-20-9-10-24-25(15-20)34-19-33-24/h5,7-10,15-17H,1-4,6,11-14,18-19H2
InChIKeySUTYVKBDMFTKBS-UHFFFAOYSA-N
XLogP5.25
TPSA94.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)-1,2-oxazol-5-amine 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 N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)-1,2-oxazol-5-amine?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)-1,2-oxazol-5-amine (CID 10162707) is N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)-1,2-oxazol-5-amine.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)-1,2-oxazol-5-amine?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)-1,2-oxazol-5-amine is O=[N+]([O-])c1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)-1,2-oxazol-5-amine?
The InChIKey is SUTYVKBDMFTKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c31-30(32)22-8-5-7-21(16-22)23-17-26(35-27-23)29(14-6-13-28-11-3-1-2-4-12-28)18-20-9-10-24-25(15-20)34-19-33-24/h5,7-10,15-17H,1-4,6,11-14,18-19H2.
What are the key properties of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)-1,2-oxazol-5-amine?
N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)-1,2-oxazol-5-amine has a molecular weight of 478.55 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)-1,2-oxazol-5-amine is sourced from PubChem (CID 10162707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).