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

C26H19F3N6O2S — CID 11570110

IUPACN-[4-[2-(pyridin-3-ylmethylamino)-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(NCc4cccnc4)n3)cccc2s1
InChIInChI=1S/C26H19F3N6O2S/c1-15(36)32-25-35-23-20(5-2-6-21(23)38-25)37-22-12-19(17-7-9-18(10-8-17)26(27,28)29)33-24(34-22)31-14-16-4-3-11-30-13-16/h2-13H,14H2,1H3,(H,31,33,34)(H,32,35,36)
InChIKeyAPKRSJMYVDXLSV-UHFFFAOYSA-N
MW536.54 g/mol
LogP6.53
Rot. Bonds7

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

N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 11570110) has the molecular formula C26H19F3N6O2S and a molecular weight of 536.54 g/mol. Its IUPAC name is N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID11570110
Molecular FormulaC26H19F3N6O2S
Molecular Weight536.54 g/mol
Exact Mass536.12
IUPAC NameN-[4-[2-(pyridin-3-ylmethylamino)-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(NCc4cccnc4)n3)cccc2s1
InChIInChI=1S/C26H19F3N6O2S/c1-15(36)32-25-35-23-20(5-2-6-21(23)38-25)37-22-12-19(17-7-9-18(10-8-17)26(27,28)29)33-24(34-22)31-14-16-4-3-11-30-13-16/h2-13H,14H2,1H3,(H,31,33,34)(H,32,35,36)
InChIKeyAPKRSJMYVDXLSV-UHFFFAOYSA-N
XLogP6.53
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.54
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 11570110) is N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[2-(pyridin-3-ylmethylamino)-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(NCc4cccnc4)n3)cccc2s1.
What is the InChIKey of N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is APKRSJMYVDXLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O2S/c1-15(36)32-25-35-23-20(5-2-6-21(23)38-25)37-22-12-19(17-7-9-18(10-8-17)26(27,28)29)33-24(34-22)31-14-16-4-3-11-30-13-16/h2-13H,14H2,1H3,(H,31,33,34)(H,32,35,36).
What are the key properties of N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 536.54 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(pyridin-3-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 11570110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).