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

C25H30F3N3O3S — CID 11443590

IUPAC(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]propan-2-ol
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(CCCOc4ccc(C(F)(F)F)cc4)CC3)ccc2s1
InChIInChI=1S/C25H30F3N3O3S/c1-18-29-23-15-22(7-8-24(23)35-18)34-17-20(32)16-31-12-10-30(11-13-31)9-2-14-33-21-5-3-19(4-6-21)25(26,27)28/h3-8,15,20,32H,2,9-14,16-17H2,1H3/t20-/m1/s1
InChIKeyJCCWEXQYGWYMGT-HXUWFJFHSA-N
MW509.59 g/mol
LogP4.45
Rot. Bonds10

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

(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]propan-2-ol (PubChem CID 11443590) has the molecular formula C25H30F3N3O3S and a molecular weight of 509.59 g/mol. Its IUPAC name is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]propan-2-ol
PubChem CID11443590
Molecular FormulaC25H30F3N3O3S
Molecular Weight509.59 g/mol
Exact Mass509.20
IUPAC Name(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]propan-2-ol
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(CCCOc4ccc(C(F)(F)F)cc4)CC3)ccc2s1
InChIInChI=1S/C25H30F3N3O3S/c1-18-29-23-15-22(7-8-24(23)35-18)34-17-20(32)16-31-12-10-30(11-13-31)9-2-14-33-21-5-3-19(4-6-21)25(26,27)28/h3-8,15,20,32H,2,9-14,16-17H2,1H3/t20-/m1/s1
InChIKeyJCCWEXQYGWYMGT-HXUWFJFHSA-N
XLogP4.45
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]propan-2-ol (CID 11443590) is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]propan-2-ol is Cc1nc2cc(OC[C@H](O)CN3CCN(CCCOc4ccc(C(F)(F)F)cc4)CC3)ccc2s1.
What is the InChIKey of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]propan-2-ol?
The InChIKey is JCCWEXQYGWYMGT-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30F3N3O3S/c1-18-29-23-15-22(7-8-24(23)35-18)34-17-20(32)16-31-12-10-30(11-13-31)9-2-14-33-21-5-3-19(4-6-21)25(26,27)28/h3-8,15,20,32H,2,9-14,16-17H2,1H3/t20-/m1/s1.
What are the key properties of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]propan-2-ol?
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]propan-2-ol has a molecular weight of 509.59 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 11443590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).