N-(1-azulen-1-ylethyl)-3-(5-thiophen-2-yl-1,2-oxazol-4-yl)propan-1-amine

C22H22N2OS — CID 68817706

IUPACN-(1-azulen-1-ylethyl)-3-(5-thiophen-2-yl-1,2-oxazol-4-yl)propan-1-amine
SMILESCC(NCCCc1cnoc1-c1cccs1)c1ccc2cccccc1-2
InChIInChI=1S/C22H22N2OS/c1-16(19-12-11-17-7-3-2-4-9-20(17)19)23-13-5-8-18-15-24-25-22(18)21-10-6-14-26-21/h2-4,6-7,9-12,14-16,23H,5,8,13H2,1H3
InChIKeySZURYLVDIQGCKA-UHFFFAOYSA-N
MW362.50 g/mol
LogP5.79
Rot. Bonds7

About N-(1-azulen-1-ylethyl)-3-(5-thiophen-2-yl-1,2-oxazol-4-yl)propan-1-amine

N-(1-azulen-1-ylethyl)-3-(5-thiophen-2-yl-1,2-oxazol-4-yl)propan-1-amine (PubChem CID 68817706) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is N-(1-azulen-1-ylethyl)-3-(5-thiophen-2-yl-1,2-oxazol-4-yl)propan-1-amine.

Molecular Properties

Compound NameN-(1-azulen-1-ylethyl)-3-(5-thiophen-2-yl-1,2-oxazol-4-yl)propan-1-amine
PubChem CID68817706
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC NameN-(1-azulen-1-ylethyl)-3-(5-thiophen-2-yl-1,2-oxazol-4-yl)propan-1-amine
SMILESCC(NCCCc1cnoc1-c1cccs1)c1ccc2cccccc1-2
InChIInChI=1S/C22H22N2OS/c1-16(19-12-11-17-7-3-2-4-9-20(17)19)23-13-5-8-18-15-24-25-22(18)21-10-6-14-26-21/h2-4,6-7,9-12,14-16,23H,5,8,13H2,1H3
InChIKeySZURYLVDIQGCKA-UHFFFAOYSA-N
XLogP5.79
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-azulen-1-ylethyl)-3-(5-thiophen-2-yl-1,2-oxazol-4-yl)propan-1-amine?
The IUPAC name of N-(1-azulen-1-ylethyl)-3-(5-thiophen-2-yl-1,2-oxazol-4-yl)propan-1-amine (CID 68817706) is N-(1-azulen-1-ylethyl)-3-(5-thiophen-2-yl-1,2-oxazol-4-yl)propan-1-amine.
What is the SMILES notation for N-(1-azulen-1-ylethyl)-3-(5-thiophen-2-yl-1,2-oxazol-4-yl)propan-1-amine?
The canonical SMILES for N-(1-azulen-1-ylethyl)-3-(5-thiophen-2-yl-1,2-oxazol-4-yl)propan-1-amine is CC(NCCCc1cnoc1-c1cccs1)c1ccc2cccccc1-2.
What is the InChIKey of N-(1-azulen-1-ylethyl)-3-(5-thiophen-2-yl-1,2-oxazol-4-yl)propan-1-amine?
The InChIKey is SZURYLVDIQGCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS/c1-16(19-12-11-17-7-3-2-4-9-20(17)19)23-13-5-8-18-15-24-25-22(18)21-10-6-14-26-21/h2-4,6-7,9-12,14-16,23H,5,8,13H2,1H3.
What are the key properties of N-(1-azulen-1-ylethyl)-3-(5-thiophen-2-yl-1,2-oxazol-4-yl)propan-1-amine?
N-(1-azulen-1-ylethyl)-3-(5-thiophen-2-yl-1,2-oxazol-4-yl)propan-1-amine has a molecular weight of 362.50 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azulen-1-ylethyl)-3-(5-thiophen-2-yl-1,2-oxazol-4-yl)propan-1-amine is sourced from PubChem (CID 68817706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).