5-[4-[4-(8,8-difluoro-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]pentan-1-ol

C24H33F2N3OS — CID 53311278

IUPAC5-[4-[4-(8,8-difluoro-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]pentan-1-ol
SMILESCC1(C)CCC(F)(F)c2cc(-c3csc(N4CCN(CCCCCO)CC4)n3)ccc21
InChIInChI=1S/C24H33F2N3OS/c1-23(2)8-9-24(25,26)20-16-18(6-7-19(20)23)21-17-31-22(27-21)29-13-11-28(12-14-29)10-4-3-5-15-30/h6-7,16-17,30H,3-5,8-15H2,1-2H3
InChIKeyAFEYJYMEJNAVNT-UHFFFAOYSA-N
MW449.61 g/mol
LogP5.26
Rot. Bonds7

About 5-[4-[4-(8,8-difluoro-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]pentan-1-ol

5-[4-[4-(8,8-difluoro-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]pentan-1-ol (PubChem CID 53311278) has the molecular formula C24H33F2N3OS and a molecular weight of 449.61 g/mol. Its IUPAC name is 5-[4-[4-(8,8-difluoro-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]pentan-1-ol.

Molecular Properties

Compound Name5-[4-[4-(8,8-difluoro-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]pentan-1-ol
PubChem CID53311278
Molecular FormulaC24H33F2N3OS
Molecular Weight449.61 g/mol
Exact Mass449.23
IUPAC Name5-[4-[4-(8,8-difluoro-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]pentan-1-ol
SMILESCC1(C)CCC(F)(F)c2cc(-c3csc(N4CCN(CCCCCO)CC4)n3)ccc21
InChIInChI=1S/C24H33F2N3OS/c1-23(2)8-9-24(25,26)20-16-18(6-7-19(20)23)21-17-31-22(27-21)29-13-11-28(12-14-29)10-4-3-5-15-30/h6-7,16-17,30H,3-5,8-15H2,1-2H3
InChIKeyAFEYJYMEJNAVNT-UHFFFAOYSA-N
XLogP5.26
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.61
LogP ≤ 55.26
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 5-[4-[4-(8,8-difluoro-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]pentan-1-ol?
The IUPAC name of 5-[4-[4-(8,8-difluoro-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]pentan-1-ol (CID 53311278) is 5-[4-[4-(8,8-difluoro-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]pentan-1-ol.
What is the SMILES notation for 5-[4-[4-(8,8-difluoro-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]pentan-1-ol?
The canonical SMILES for 5-[4-[4-(8,8-difluoro-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]pentan-1-ol is CC1(C)CCC(F)(F)c2cc(-c3csc(N4CCN(CCCCCO)CC4)n3)ccc21.
What is the InChIKey of 5-[4-[4-(8,8-difluoro-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]pentan-1-ol?
The InChIKey is AFEYJYMEJNAVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N3OS/c1-23(2)8-9-24(25,26)20-16-18(6-7-19(20)23)21-17-31-22(27-21)29-13-11-28(12-14-29)10-4-3-5-15-30/h6-7,16-17,30H,3-5,8-15H2,1-2H3.
What are the key properties of 5-[4-[4-(8,8-difluoro-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]pentan-1-ol?
5-[4-[4-(8,8-difluoro-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]pentan-1-ol has a molecular weight of 449.61 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(8,8-difluoro-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]pentan-1-ol is sourced from PubChem (CID 53311278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).