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

C20H17F3N4O2S — CID 16748464

IUPACN-[4-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(C4=CCC(C(F)(F)F)CC4)ncn3)cccc2s1
InChIInChI=1S/C20H17F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-5,9-10,13H,6-8H2,1H3,(H,26,27,28)
InChIKeyBPHBCIKYYUQAFI-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.58
Rot. Bonds4

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

N-[4-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 16748464) has the molecular formula C20H17F3N4O2S and a molecular weight of 434.44 g/mol. Its IUPAC name is N-[4-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID16748464
Molecular FormulaC20H17F3N4O2S
Molecular Weight434.44 g/mol
Exact Mass434.10
IUPAC NameN-[4-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(C4=CCC(C(F)(F)F)CC4)ncn3)cccc2s1
InChIInChI=1S/C20H17F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-5,9-10,13H,6-8H2,1H3,(H,26,27,28)
InChIKeyBPHBCIKYYUQAFI-UHFFFAOYSA-N
XLogP5.58
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 16748464) is N-[4-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(C4=CCC(C(F)(F)F)CC4)ncn3)cccc2s1.
What is the InChIKey of N-[4-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is BPHBCIKYYUQAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-5,9-10,13H,6-8H2,1H3,(H,26,27,28).
What are the key properties of N-[4-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 434.44 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 16748464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).