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

C19H12F3N5O2S — CID 44580221

IUPACN-[4-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4)ncn3)cccc2s1
InChIInChI=1S/C19H12F3N5O2S/c1-10(28)26-18-27-17-13(3-2-4-14(17)30-18)29-16-7-12(24-9-25-16)11-5-6-15(23-8-11)19(20,21)22/h2-9H,1H3,(H,26,27,28)
InChIKeyKEEDTGPFVPAURN-UHFFFAOYSA-N
MW431.40 g/mol
LogP4.92
Rot. Bonds4

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

N-[4-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 44580221) has the molecular formula C19H12F3N5O2S and a molecular weight of 431.40 g/mol. Its IUPAC name is N-[4-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID44580221
Molecular FormulaC19H12F3N5O2S
Molecular Weight431.40 g/mol
Exact Mass431.07
IUPAC NameN-[4-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4)ncn3)cccc2s1
InChIInChI=1S/C19H12F3N5O2S/c1-10(28)26-18-27-17-13(3-2-4-14(17)30-18)29-16-7-12(24-9-25-16)11-5-6-15(23-8-11)19(20,21)22/h2-9H,1H3,(H,26,27,28)
InChIKeyKEEDTGPFVPAURN-UHFFFAOYSA-N
XLogP4.92
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 44580221) is N-[4-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4)ncn3)cccc2s1.
What is the InChIKey of N-[4-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is KEEDTGPFVPAURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O2S/c1-10(28)26-18-27-17-13(3-2-4-14(17)30-18)29-16-7-12(24-9-25-16)11-5-6-15(23-8-11)19(20,21)22/h2-9H,1H3,(H,26,27,28).
What are the key properties of N-[4-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 431.40 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 44580221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).