2-[(2R)-4-[(3-ethyl-5-methylphenyl)methyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole

C23H26F3N3S — CID 71083452

IUPAC2-[(2R)-4-[(3-ethyl-5-methylphenyl)methyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole
SMILESCCc1cc(C)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@H](C)C2)c1
InChIInChI=1S/C23H26F3N3S/c1-4-17-9-15(2)10-18(11-17)14-28-7-8-29(16(3)13-28)22-27-20-6-5-19(23(24,25)26)12-21(20)30-22/h5-6,9-12,16H,4,7-8,13-14H2,1-3H3/t16-/m1/s1
InChIKeyLJIWDIWCVKZOFE-MRXNPFEDSA-N
MW433.54 g/mol
LogP5.90
Rot. Bonds4

About 2-[(2R)-4-[(3-ethyl-5-methylphenyl)methyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole

2-[(2R)-4-[(3-ethyl-5-methylphenyl)methyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 71083452) has the molecular formula C23H26F3N3S and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-[(2R)-4-[(3-ethyl-5-methylphenyl)methyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2R)-4-[(3-ethyl-5-methylphenyl)methyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole
PubChem CID71083452
Molecular FormulaC23H26F3N3S
Molecular Weight433.54 g/mol
Exact Mass433.18
IUPAC Name2-[(2R)-4-[(3-ethyl-5-methylphenyl)methyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole
SMILESCCc1cc(C)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@H](C)C2)c1
InChIInChI=1S/C23H26F3N3S/c1-4-17-9-15(2)10-18(11-17)14-28-7-8-29(16(3)13-28)22-27-20-6-5-19(23(24,25)26)12-21(20)30-22/h5-6,9-12,16H,4,7-8,13-14H2,1-3H3/t16-/m1/s1
InChIKeyLJIWDIWCVKZOFE-MRXNPFEDSA-N
XLogP5.90
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.54
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[(3-ethyl-5-methylphenyl)methyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 2-[(2R)-4-[(3-ethyl-5-methylphenyl)methyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole (CID 71083452) is 2-[(2R)-4-[(3-ethyl-5-methylphenyl)methyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-[(2R)-4-[(3-ethyl-5-methylphenyl)methyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 2-[(2R)-4-[(3-ethyl-5-methylphenyl)methyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole is CCc1cc(C)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@H](C)C2)c1.
What is the InChIKey of 2-[(2R)-4-[(3-ethyl-5-methylphenyl)methyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is LJIWDIWCVKZOFE-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26F3N3S/c1-4-17-9-15(2)10-18(11-17)14-28-7-8-29(16(3)13-28)22-27-20-6-5-19(23(24,25)26)12-21(20)30-22/h5-6,9-12,16H,4,7-8,13-14H2,1-3H3/t16-/m1/s1.
What are the key properties of 2-[(2R)-4-[(3-ethyl-5-methylphenyl)methyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole?
2-[(2R)-4-[(3-ethyl-5-methylphenyl)methyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 433.54 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[(3-ethyl-5-methylphenyl)methyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 71083452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).