2-[4-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole

C21H27N5OS — CID 46980897

IUPAC2-[4-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole
SMILESCC(C)Oc1ccc(CN2CCN(c3nccs3)CC2)cc1Cn1cccn1
InChIInChI=1S/C21H27N5OS/c1-17(2)27-20-5-4-18(14-19(20)16-26-8-3-6-23-26)15-24-9-11-25(12-10-24)21-22-7-13-28-21/h3-8,13-14,17H,9-12,15-16H2,1-2H3
InChIKeyUFYWEAQYVUCWCB-UHFFFAOYSA-N
MW397.55 g/mol
LogP3.50
Rot. Bonds7

About 2-[4-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole

2-[4-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole (PubChem CID 46980897) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 2-[4-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole
PubChem CID46980897
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name2-[4-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole
SMILESCC(C)Oc1ccc(CN2CCN(c3nccs3)CC2)cc1Cn1cccn1
InChIInChI=1S/C21H27N5OS/c1-17(2)27-20-5-4-18(14-19(20)16-26-8-3-6-23-26)15-24-9-11-25(12-10-24)21-22-7-13-28-21/h3-8,13-14,17H,9-12,15-16H2,1-2H3
InChIKeyUFYWEAQYVUCWCB-UHFFFAOYSA-N
XLogP3.50
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole (CID 46980897) is 2-[4-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole is CC(C)Oc1ccc(CN2CCN(c3nccs3)CC2)cc1Cn1cccn1.
What is the InChIKey of 2-[4-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole?
The InChIKey is UFYWEAQYVUCWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-17(2)27-20-5-4-18(14-19(20)16-26-8-3-6-23-26)15-24-9-11-25(12-10-24)21-22-7-13-28-21/h3-8,13-14,17H,9-12,15-16H2,1-2H3.
What are the key properties of 2-[4-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole?
2-[4-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole has a molecular weight of 397.55 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 46980897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).