2-[4-[5-(4-propan-2-ylphenoxy)pentyl]piperazin-1-yl]-1,3-thiazole

C21H31N3OS — CID 57388879

IUPAC2-[4-[5-(4-propan-2-ylphenoxy)pentyl]piperazin-1-yl]-1,3-thiazole
SMILESCC(C)c1ccc(OCCCCCN2CCN(c3nccs3)CC2)cc1
InChIInChI=1S/C21H31N3OS/c1-18(2)19-6-8-20(9-7-19)25-16-5-3-4-11-23-12-14-24(15-13-23)21-22-10-17-26-21/h6-10,17-18H,3-5,11-16H2,1-2H3
InChIKeyWVRPCXLNACBFFF-UHFFFAOYSA-N
MW373.57 g/mol
LogP4.64
Rot. Bonds9

About 2-[4-[5-(4-propan-2-ylphenoxy)pentyl]piperazin-1-yl]-1,3-thiazole

2-[4-[5-(4-propan-2-ylphenoxy)pentyl]piperazin-1-yl]-1,3-thiazole (PubChem CID 57388879) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is 2-[4-[5-(4-propan-2-ylphenoxy)pentyl]piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[5-(4-propan-2-ylphenoxy)pentyl]piperazin-1-yl]-1,3-thiazole
PubChem CID57388879
Molecular FormulaC21H31N3OS
Molecular Weight373.57 g/mol
Exact Mass373.22
IUPAC Name2-[4-[5-(4-propan-2-ylphenoxy)pentyl]piperazin-1-yl]-1,3-thiazole
SMILESCC(C)c1ccc(OCCCCCN2CCN(c3nccs3)CC2)cc1
InChIInChI=1S/C21H31N3OS/c1-18(2)19-6-8-20(9-7-19)25-16-5-3-4-11-23-12-14-24(15-13-23)21-22-10-17-26-21/h6-10,17-18H,3-5,11-16H2,1-2H3
InChIKeyWVRPCXLNACBFFF-UHFFFAOYSA-N
XLogP4.64
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 54.64
H-Bond Donors ≤ 50
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 2-[4-[5-(4-propan-2-ylphenoxy)pentyl]piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[5-(4-propan-2-ylphenoxy)pentyl]piperazin-1-yl]-1,3-thiazole (CID 57388879) is 2-[4-[5-(4-propan-2-ylphenoxy)pentyl]piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[5-(4-propan-2-ylphenoxy)pentyl]piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[5-(4-propan-2-ylphenoxy)pentyl]piperazin-1-yl]-1,3-thiazole is CC(C)c1ccc(OCCCCCN2CCN(c3nccs3)CC2)cc1.
What is the InChIKey of 2-[4-[5-(4-propan-2-ylphenoxy)pentyl]piperazin-1-yl]-1,3-thiazole?
The InChIKey is WVRPCXLNACBFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3OS/c1-18(2)19-6-8-20(9-7-19)25-16-5-3-4-11-23-12-14-24(15-13-23)21-22-10-17-26-21/h6-10,17-18H,3-5,11-16H2,1-2H3.
What are the key properties of 2-[4-[5-(4-propan-2-ylphenoxy)pentyl]piperazin-1-yl]-1,3-thiazole?
2-[4-[5-(4-propan-2-ylphenoxy)pentyl]piperazin-1-yl]-1,3-thiazole has a molecular weight of 373.57 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-propan-2-ylphenoxy)pentyl]piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 57388879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).