N-[(7aR)-7a-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3aH-1,3-benzothiazol-2-yl]acetamide

C22H18F3N3O2S — CID 71206250

IUPACN-[(7aR)-7a-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3aH-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)NC1=NC2C(Oc3cc(-c4ccc(C(F)(F)F)cc4)ccn3)=CC=C[C@@]2(C)S1
InChIInChI=1S/C22H18F3N3O2S/c1-13(29)27-20-28-19-17(4-3-10-21(19,2)31-20)30-18-12-15(9-11-26-18)14-5-7-16(8-6-14)22(23,24)25/h3-12,19H,1-2H3,(H,27,28,29)/t19?,21-/m1/s1
InChIKeyYNJPHICFDFSYDK-VGAJERRHSA-N
MW445.47 g/mol
LogP4.97
Rot. Bonds3

About N-[(7aR)-7a-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3aH-1,3-benzothiazol-2-yl]acetamide

N-[(7aR)-7a-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3aH-1,3-benzothiazol-2-yl]acetamide (PubChem CID 71206250) has the molecular formula C22H18F3N3O2S and a molecular weight of 445.47 g/mol. Its IUPAC name is N-[(7aR)-7a-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3aH-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(7aR)-7a-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3aH-1,3-benzothiazol-2-yl]acetamide
PubChem CID71206250
Molecular FormulaC22H18F3N3O2S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC NameN-[(7aR)-7a-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3aH-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)NC1=NC2C(Oc3cc(-c4ccc(C(F)(F)F)cc4)ccn3)=CC=C[C@@]2(C)S1
InChIInChI=1S/C22H18F3N3O2S/c1-13(29)27-20-28-19-17(4-3-10-21(19,2)31-20)30-18-12-15(9-11-26-18)14-5-7-16(8-6-14)22(23,24)25/h3-12,19H,1-2H3,(H,27,28,29)/t19?,21-/m1/s1
InChIKeyYNJPHICFDFSYDK-VGAJERRHSA-N
XLogP4.97
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(7aR)-7a-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3aH-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[(7aR)-7a-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3aH-1,3-benzothiazol-2-yl]acetamide (CID 71206250) is N-[(7aR)-7a-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3aH-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[(7aR)-7a-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3aH-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[(7aR)-7a-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3aH-1,3-benzothiazol-2-yl]acetamide is CC(=O)NC1=NC2C(Oc3cc(-c4ccc(C(F)(F)F)cc4)ccn3)=CC=C[C@@]2(C)S1.
What is the InChIKey of N-[(7aR)-7a-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3aH-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is YNJPHICFDFSYDK-VGAJERRHSA-N. The full InChI is InChI=1S/C22H18F3N3O2S/c1-13(29)27-20-28-19-17(4-3-10-21(19,2)31-20)30-18-12-15(9-11-26-18)14-5-7-16(8-6-14)22(23,24)25/h3-12,19H,1-2H3,(H,27,28,29)/t19?,21-/m1/s1.
What are the key properties of N-[(7aR)-7a-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3aH-1,3-benzothiazol-2-yl]acetamide?
N-[(7aR)-7a-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3aH-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 445.47 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7aR)-7a-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3aH-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 71206250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).