2-phenyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazole;hydrochloride

C22H25ClN2OS — CID 14146328

IUPAC2-phenyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazole;hydrochloride
SMILESCl.c1ccc(-c2nc(-c3ccc(OCCCN4CCCC4)cc3)cs2)cc1
InChIInChI=1S/C22H24N2OS.ClH/c1-2-7-19(8-3-1)22-23-21(17-26-22)18-9-11-20(12-10-18)25-16-6-15-24-13-4-5-14-24;/h1-3,7-12,17H,4-6,13-16H2;1H
InChIKeyKRNJLGZOPRWLMP-UHFFFAOYSA-N
MW400.98 g/mol
LogP5.76
Rot. Bonds7

About 2-phenyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazole;hydrochloride

2-phenyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazole;hydrochloride (PubChem CID 14146328) has the molecular formula C22H25ClN2OS and a molecular weight of 400.98 g/mol. Its IUPAC name is 2-phenyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name2-phenyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazole;hydrochloride
PubChem CID14146328
Molecular FormulaC22H25ClN2OS
Molecular Weight400.98 g/mol
Exact Mass400.14
IUPAC Name2-phenyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazole;hydrochloride
SMILESCl.c1ccc(-c2nc(-c3ccc(OCCCN4CCCC4)cc3)cs2)cc1
InChIInChI=1S/C22H24N2OS.ClH/c1-2-7-19(8-3-1)22-23-21(17-26-22)18-9-11-20(12-10-18)25-16-6-15-24-13-4-5-14-24;/h1-3,7-12,17H,4-6,13-16H2;1H
InChIKeyKRNJLGZOPRWLMP-UHFFFAOYSA-N
XLogP5.76
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.98
LogP ≤ 55.76
H-Bond Donors ≤ 50
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 2-phenyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazole;hydrochloride?
The IUPAC name of 2-phenyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazole;hydrochloride (CID 14146328) is 2-phenyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazole;hydrochloride.
What is the SMILES notation for 2-phenyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazole;hydrochloride?
The canonical SMILES for 2-phenyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazole;hydrochloride is Cl.c1ccc(-c2nc(-c3ccc(OCCCN4CCCC4)cc3)cs2)cc1.
What is the InChIKey of 2-phenyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazole;hydrochloride?
The InChIKey is KRNJLGZOPRWLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS.ClH/c1-2-7-19(8-3-1)22-23-21(17-26-22)18-9-11-20(12-10-18)25-16-6-15-24-13-4-5-14-24;/h1-3,7-12,17H,4-6,13-16H2;1H.
What are the key properties of 2-phenyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazole;hydrochloride?
2-phenyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazole;hydrochloride has a molecular weight of 400.98 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazole;hydrochloride is sourced from PubChem (CID 14146328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).