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

C27H21F3N6O2S — CID 16726087

IUPACN-[4-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NC(C)c4ccccn4)n3)cccc2s1
InChIInChI=1S/C27H21F3N6O2S/c1-15(19-6-3-4-13-31-19)32-25-34-20(17-9-11-18(12-10-17)27(28,29)30)14-23(35-25)38-21-7-5-8-22-24(21)36-26(39-22)33-16(2)37/h3-15H,1-2H3,(H,32,34,35)(H,33,36,37)
InChIKeyFCPFTBAOPIIVDF-UHFFFAOYSA-N
MW550.57 g/mol
LogP7.09
Rot. Bonds7

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

N-[4-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 16726087) has the molecular formula C27H21F3N6O2S and a molecular weight of 550.57 g/mol. Its IUPAC name is N-[4-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID16726087
Molecular FormulaC27H21F3N6O2S
Molecular Weight550.57 g/mol
Exact Mass550.14
IUPAC NameN-[4-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NC(C)c4ccccn4)n3)cccc2s1
InChIInChI=1S/C27H21F3N6O2S/c1-15(19-6-3-4-13-31-19)32-25-34-20(17-9-11-18(12-10-17)27(28,29)30)14-23(35-25)38-21-7-5-8-22-24(21)36-26(39-22)33-16(2)37/h3-15H,1-2H3,(H,32,34,35)(H,33,36,37)
InChIKeyFCPFTBAOPIIVDF-UHFFFAOYSA-N
XLogP7.09
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.57
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 16726087) is N-[4-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NC(C)c4ccccn4)n3)cccc2s1.
What is the InChIKey of N-[4-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is FCPFTBAOPIIVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O2S/c1-15(19-6-3-4-13-31-19)32-25-34-20(17-9-11-18(12-10-17)27(28,29)30)14-23(35-25)38-21-7-5-8-22-24(21)36-26(39-22)33-16(2)37/h3-15H,1-2H3,(H,32,34,35)(H,33,36,37).
What are the key properties of N-[4-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 550.57 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 16726087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).