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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Related Compounds

2-[4-[6-(4-ethylphenoxy)hexyl]piperazin-1-yl]-1,3-thiazole
CID 57388883
2-[4-(2-naphthalen-2-yloxyethyl)piperazin-1-yl]-1,3-thiazole
CID 71897059
2-[4-(3-chloropropyl)piperazin-1-yl]-1,3-thiazole
CID 15743929
N-(2-methoxyethyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-amine
CID 62569125
1-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]ethanol
CID 11857382
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 60885531
2-[4-(2-bromoethyl)piperazin-1-yl]-1,3-thiazole
CID 61288747
1-(4-methoxyphenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-ol
CID 56794621
3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propane-1-sulfonic acid
CID 88596257
(2S,6R)-2,6-dimethyl-4-[4-(4-propan-2-ylphenoxy)butyl]morpholine
CID 2182392
4-butoxy-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzamide
CID 90597226
1-(4-methylphenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanamine
CID 106313009

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).