N-[3-(azepan-1-yl)propyl]-3-(4-iodophenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazol-5-amine

C29H32IN3O — CID 59049548

IUPACN-[3-(azepan-1-yl)propyl]-3-(4-iodophenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazol-5-amine
SMILESIc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3cccc4ccccc34)on2)cc1
InChIInChI=1S/C29H32IN3O/c30-26-15-13-24(14-16-26)28-21-29(34-31-28)33(20-8-19-32-17-5-1-2-6-18-32)22-25-11-7-10-23-9-3-4-12-27(23)25/h3-4,7,9-16,21H,1-2,5-6,8,17-20,22H2
InChIKeyXHUYPZNMRSQMJA-UHFFFAOYSA-N
MW565.50 g/mol
LogP7.37
Rot. Bonds8

About N-[3-(azepan-1-yl)propyl]-3-(4-iodophenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazol-5-amine

N-[3-(azepan-1-yl)propyl]-3-(4-iodophenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazol-5-amine (PubChem CID 59049548) has the molecular formula C29H32IN3O and a molecular weight of 565.50 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-3-(4-iodophenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazol-5-amine.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-3-(4-iodophenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazol-5-amine
PubChem CID59049548
Molecular FormulaC29H32IN3O
Molecular Weight565.50 g/mol
Exact Mass565.16
IUPAC NameN-[3-(azepan-1-yl)propyl]-3-(4-iodophenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazol-5-amine
SMILESIc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3cccc4ccccc34)on2)cc1
InChIInChI=1S/C29H32IN3O/c30-26-15-13-24(14-16-26)28-21-29(34-31-28)33(20-8-19-32-17-5-1-2-6-18-32)22-25-11-7-10-23-9-3-4-12-27(23)25/h3-4,7,9-16,21H,1-2,5-6,8,17-20,22H2
InChIKeyXHUYPZNMRSQMJA-UHFFFAOYSA-N
XLogP7.37
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.50
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[3-(azepan-1-yl)propyl]-3-(4-iodophenyl)-N-(naphthalen-1-ylmethyl)-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]-3-(4-iodophenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazol-5-amine?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-3-(4-iodophenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazol-5-amine (CID 59049548) is N-[3-(azepan-1-yl)propyl]-3-(4-iodophenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazol-5-amine.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-3-(4-iodophenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazol-5-amine?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-3-(4-iodophenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazol-5-amine is Ic1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3cccc4ccccc34)on2)cc1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-3-(4-iodophenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazol-5-amine?
The InChIKey is XHUYPZNMRSQMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32IN3O/c30-26-15-13-24(14-16-26)28-21-29(34-31-28)33(20-8-19-32-17-5-1-2-6-18-32)22-25-11-7-10-23-9-3-4-12-27(23)25/h3-4,7,9-16,21H,1-2,5-6,8,17-20,22H2.
What are the key properties of N-[3-(azepan-1-yl)propyl]-3-(4-iodophenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazol-5-amine?
N-[3-(azepan-1-yl)propyl]-3-(4-iodophenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazol-5-amine has a molecular weight of 565.50 g/mol, XLogP of 7.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-3-(4-iodophenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazol-5-amine is sourced from PubChem (CID 59049548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).