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

C27H29F3N4O3S — CID 22064059

IUPAC1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]piperazin-1-yl]propan-2-ol
SMILESCc1nc2cc(OCC(O)CN3CCN(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)CC3C)ccc2s1
InChIInChI=1S/C27H29F3N4O3S/c1-17-13-33(14-21-11-25(37-32-21)19-3-5-20(6-4-19)27(28,29)30)9-10-34(17)15-22(35)16-36-23-7-8-26-24(12-23)31-18(2)38-26/h3-8,11-12,17,22,35H,9-10,13-16H2,1-2H3
InChIKeyQFGPQPICXIIPAD-UHFFFAOYSA-N
MW546.62 g/mol
LogP5.22
Rot. Bonds8

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

1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]piperazin-1-yl]propan-2-ol (PubChem CID 22064059) has the molecular formula C27H29F3N4O3S and a molecular weight of 546.62 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]piperazin-1-yl]propan-2-ol
PubChem CID22064059
Molecular FormulaC27H29F3N4O3S
Molecular Weight546.62 g/mol
Exact Mass546.19
IUPAC Name1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]piperazin-1-yl]propan-2-ol
SMILESCc1nc2cc(OCC(O)CN3CCN(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)CC3C)ccc2s1
InChIInChI=1S/C27H29F3N4O3S/c1-17-13-33(14-21-11-25(37-32-21)19-3-5-20(6-4-19)27(28,29)30)9-10-34(17)15-22(35)16-36-23-7-8-26-24(12-23)31-18(2)38-26/h3-8,11-12,17,22,35H,9-10,13-16H2,1-2H3
InChIKeyQFGPQPICXIIPAD-UHFFFAOYSA-N
XLogP5.22
TPSA74.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]piperazin-1-yl]propan-2-ol (CID 22064059) is 1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]piperazin-1-yl]propan-2-ol is Cc1nc2cc(OCC(O)CN3CCN(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)CC3C)ccc2s1.
What is the InChIKey of 1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]piperazin-1-yl]propan-2-ol?
The InChIKey is QFGPQPICXIIPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3S/c1-17-13-33(14-21-11-25(37-32-21)19-3-5-20(6-4-19)27(28,29)30)9-10-34(17)15-22(35)16-36-23-7-8-26-24(12-23)31-18(2)38-26/h3-8,11-12,17,22,35H,9-10,13-16H2,1-2H3.
What are the key properties of 1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]piperazin-1-yl]propan-2-ol?
1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 546.62 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 22064059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).