N-[4-[6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

C26H25F3N6O2S — CID 11353246

IUPACN-[4-[6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)c5ccc(C(F)(F)F)cc5)CC4)ncn3)cccc2s1
InChIInChI=1S/C26H25F3N6O2S/c1-16(18-6-8-19(9-7-18)26(27,28)29)34-10-12-35(13-11-34)22-14-23(31-15-30-22)37-20-4-3-5-21-24(20)33-25(38-21)32-17(2)36/h3-9,14-16H,10-13H2,1-2H3,(H,32,33,36)
InChIKeyNOJXMKSXBYQUOL-UHFFFAOYSA-N
MW542.59 g/mol
LogP5.74
Rot. Bonds6

About N-[4-[6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

N-[4-[6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 11353246) has the molecular formula C26H25F3N6O2S and a molecular weight of 542.59 g/mol. Its IUPAC name is N-[4-[6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID11353246
Molecular FormulaC26H25F3N6O2S
Molecular Weight542.59 g/mol
Exact Mass542.17
IUPAC NameN-[4-[6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)c5ccc(C(F)(F)F)cc5)CC4)ncn3)cccc2s1
InChIInChI=1S/C26H25F3N6O2S/c1-16(18-6-8-19(9-7-18)26(27,28)29)34-10-12-35(13-11-34)22-14-23(31-15-30-22)37-20-4-3-5-21-24(20)33-25(38-21)32-17(2)36/h3-9,14-16H,10-13H2,1-2H3,(H,32,33,36)
InChIKeyNOJXMKSXBYQUOL-UHFFFAOYSA-N
XLogP5.74
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 11353246) is N-[4-[6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)c5ccc(C(F)(F)F)cc5)CC4)ncn3)cccc2s1.
What is the InChIKey of N-[4-[6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is NOJXMKSXBYQUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2S/c1-16(18-6-8-19(9-7-18)26(27,28)29)34-10-12-35(13-11-34)22-14-23(31-15-30-22)37-20-4-3-5-21-24(20)33-25(38-21)32-17(2)36/h3-9,14-16H,10-13H2,1-2H3,(H,32,33,36).
What are the key properties of N-[4-[6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 542.59 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 11353246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).