1-[[4-(5-phenylpentoxy)-3-(1,3-thiazol-2-yl)phenyl]methyl]azetidine-3-carboxylic acid

C25H28N2O3S — CID 53238481

IUPAC1-[[4-(5-phenylpentoxy)-3-(1,3-thiazol-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCCCCCc3ccccc3)c(-c3nccs3)c2)C1
InChIInChI=1S/C25H28N2O3S/c28-25(29)21-17-27(18-21)16-20-10-11-23(22(15-20)24-26-12-14-31-24)30-13-6-2-5-9-19-7-3-1-4-8-19/h1,3-4,7-8,10-12,14-15,21H,2,5-6,9,13,16-18H2,(H,28,29)
InChIKeyDNJLEHRCQIJVLA-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.12
Rot. Bonds11

About 1-[[4-(5-phenylpentoxy)-3-(1,3-thiazol-2-yl)phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-(5-phenylpentoxy)-3-(1,3-thiazol-2-yl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 53238481) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-[[4-(5-phenylpentoxy)-3-(1,3-thiazol-2-yl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(5-phenylpentoxy)-3-(1,3-thiazol-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID53238481
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name1-[[4-(5-phenylpentoxy)-3-(1,3-thiazol-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCCCCCc3ccccc3)c(-c3nccs3)c2)C1
InChIInChI=1S/C25H28N2O3S/c28-25(29)21-17-27(18-21)16-20-10-11-23(22(15-20)24-26-12-14-31-24)30-13-6-2-5-9-19-7-3-1-4-8-19/h1,3-4,7-8,10-12,14-15,21H,2,5-6,9,13,16-18H2,(H,28,29)
InChIKeyDNJLEHRCQIJVLA-UHFFFAOYSA-N
XLogP5.12
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[[4-(5-phenylpentoxy)-3-(1,3-thiazol-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(5-phenylpentoxy)-3-(1,3-thiazol-2-yl)phenyl]methyl]azetidine-3-carboxylic acid (CID 53238481) is 1-[[4-(5-phenylpentoxy)-3-(1,3-thiazol-2-yl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(5-phenylpentoxy)-3-(1,3-thiazol-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(5-phenylpentoxy)-3-(1,3-thiazol-2-yl)phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(OCCCCCc3ccccc3)c(-c3nccs3)c2)C1.
What is the InChIKey of 1-[[4-(5-phenylpentoxy)-3-(1,3-thiazol-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is DNJLEHRCQIJVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c28-25(29)21-17-27(18-21)16-20-10-11-23(22(15-20)24-26-12-14-31-24)30-13-6-2-5-9-19-7-3-1-4-8-19/h1,3-4,7-8,10-12,14-15,21H,2,5-6,9,13,16-18H2,(H,28,29).
What are the key properties of 1-[[4-(5-phenylpentoxy)-3-(1,3-thiazol-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(5-phenylpentoxy)-3-(1,3-thiazol-2-yl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 436.58 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-phenylpentoxy)-3-(1,3-thiazol-2-yl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 53238481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).