1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol

C16H20F3N3OS — CID 133498164

IUPAC1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(c2nc3cc(C(F)(F)F)ccc3s2)C(C)C1
InChIInChI=1S/C16H20F3N3OS/c1-10-8-21(9-11(2)23)5-6-22(10)15-20-13-7-12(16(17,18)19)3-4-14(13)24-15/h3-4,7,10-11,23H,5-6,8-9H2,1-2H3
InChIKeyLOBFAMXTZJWBBC-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.21
Rot. Bonds3

About 1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol

1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol (PubChem CID 133498164) has the molecular formula C16H20F3N3OS and a molecular weight of 359.42 g/mol. Its IUPAC name is 1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol
PubChem CID133498164
Molecular FormulaC16H20F3N3OS
Molecular Weight359.42 g/mol
Exact Mass359.13
IUPAC Name1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(c2nc3cc(C(F)(F)F)ccc3s2)C(C)C1
InChIInChI=1S/C16H20F3N3OS/c1-10-8-21(9-11(2)23)5-6-22(10)15-20-13-7-12(16(17,18)19)3-4-14(13)24-15/h3-4,7,10-11,23H,5-6,8-9H2,1-2H3
InChIKeyLOBFAMXTZJWBBC-UHFFFAOYSA-N
XLogP3.21
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol (CID 133498164) is 1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol is CC(O)CN1CCN(c2nc3cc(C(F)(F)F)ccc3s2)C(C)C1.
What is the InChIKey of 1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol?
The InChIKey is LOBFAMXTZJWBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3OS/c1-10-8-21(9-11(2)23)5-6-22(10)15-20-13-7-12(16(17,18)19)3-4-14(13)24-15/h3-4,7,10-11,23H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol?
1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol has a molecular weight of 359.42 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 133498164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).