1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol

C17H17F6N3O2S — CID 52949298

IUPAC1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol
SMILESCOc1ccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)cc1
InChIInChI=1S/C17H17F6N3O2S/c1-28-12-4-2-11(3-5-12)25-6-8-26(9-7-25)14-24-10-13(29-14)15(27,16(18,19)20)17(21,22)23/h2-5,10,27H,6-9H2,1H3
InChIKeyXZFIFPBHHNPPKV-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.79
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol (PubChem CID 52949298) has the molecular formula C17H17F6N3O2S and a molecular weight of 441.40 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol
PubChem CID52949298
Molecular FormulaC17H17F6N3O2S
Molecular Weight441.40 g/mol
Exact Mass441.09
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol
SMILESCOc1ccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)cc1
InChIInChI=1S/C17H17F6N3O2S/c1-28-12-4-2-11(3-5-12)25-6-8-26(9-7-25)14-24-10-13(29-14)15(27,16(18,19)20)17(21,22)23/h2-5,10,27H,6-9H2,1H3
InChIKeyXZFIFPBHHNPPKV-UHFFFAOYSA-N
XLogP3.79
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-Methoxyphenyl)piperazin-1-yl]-1,3-thiazole
CID 2456357
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 163368444
1,1,1,3,3,3-Hexafluoro-2-(2-(4-(3-methoxyphenyl)piperazin-1-yl)thiazol-5-yl)propan-2-ol
CID 52940787
1,1,1,3,3,3-Hexafluoro-2-(2-(4-(3-(trifluoromethoxy)phenyl)piperazin-1-yl)thiazol-5-yl)propan-2-ol
CID 52949929
2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-N-(5-methyl-thiazol-2-yl)-acetamide
CID 863793
1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-(4-methoxyphenyl)-3-piperidinamine
CID 45247633
2-[4-(4-Methoxyphenyl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 6986894
4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-6-(1,3-thiazol-5-ylmethoxy)-1,3,5-triazine-2,4-diamine
CID 60117637
N-[2-fluoro-4-(trifluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-amine
CID 88926284
4-[4-[4-(Trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazole
CID 91381008
N-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 139928184
2-[4-[4-(Trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazole
CID 141162299

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol (CID 52949298) is 1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol is COc1ccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol?
The InChIKey is XZFIFPBHHNPPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6N3O2S/c1-28-12-4-2-11(3-5-12)25-6-8-26(9-7-25)14-24-10-13(29-14)15(27,16(18,19)20)17(21,22)23/h2-5,10,27H,6-9H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol has a molecular weight of 441.40 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol is sourced from PubChem (CID 52949298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).