3-(4-chloro-6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C17H13ClF4N4O2S — CID 18916413

IUPAC3-(4-chloro-6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1c(F)cc(Cl)c2nc(N3CCCCC3)sc12
InChIInChI=1S/C17H13ClF4N4O2S/c18-8-6-9(19)13(26-11(27)7-10(17(20,21)22)23-15(26)28)14-12(8)24-16(29-14)25-4-2-1-3-5-25/h6-7H,1-5H2,(H,23,28)
InChIKeyCAIHTPPOWARFFB-UHFFFAOYSA-N
MW448.83 g/mol
LogP3.94
Rot. Bonds2

About 3-(4-chloro-6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-(4-chloro-6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 18916413) has the molecular formula C17H13ClF4N4O2S and a molecular weight of 448.83 g/mol. Its IUPAC name is 3-(4-chloro-6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID18916413
Molecular FormulaC17H13ClF4N4O2S
Molecular Weight448.83 g/mol
Exact Mass448.04
IUPAC Name3-(4-chloro-6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1c(F)cc(Cl)c2nc(N3CCCCC3)sc12
InChIInChI=1S/C17H13ClF4N4O2S/c18-8-6-9(19)13(26-11(27)7-10(17(20,21)22)23-15(26)28)14-12(8)24-16(29-14)25-4-2-1-3-5-25/h6-7H,1-5H2,(H,23,28)
InChIKeyCAIHTPPOWARFFB-UHFFFAOYSA-N
XLogP3.94
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.83
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(4-chloro-6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 18916413) is 3-(4-chloro-6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-chloro-6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-chloro-6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is O=c1cc(C(F)(F)F)[nH]c(=O)n1-c1c(F)cc(Cl)c2nc(N3CCCCC3)sc12.
What is the InChIKey of 3-(4-chloro-6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is CAIHTPPOWARFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N4O2S/c18-8-6-9(19)13(26-11(27)7-10(17(20,21)22)23-15(26)28)14-12(8)24-16(29-14)25-4-2-1-3-5-25/h6-7H,1-5H2,(H,23,28).
What are the key properties of 3-(4-chloro-6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-(4-chloro-6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 448.83 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 18916413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).