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

C17H14ClF3N4O2S — CID 18916430

IUPAC3-(4-chloro-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-c1ccc(Cl)c2nc(N3CCCCC3)sc12
InChIInChI=1S/C17H14ClF3N4O2S/c18-9-4-5-10(25-12(26)8-11(17(19,20)21)22-15(25)27)14-13(9)23-16(28-14)24-6-2-1-3-7-24/h4-5,8H,1-3,6-7H2,(H,22,27)
InChIKeyGERXPMUYETYPSG-UHFFFAOYSA-N
MW430.84 g/mol
LogP3.80
Rot. Bonds2

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

3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 18916430) has the molecular formula C17H14ClF3N4O2S and a molecular weight of 430.84 g/mol. Its IUPAC name is 3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID18916430
Molecular FormulaC17H14ClF3N4O2S
Molecular Weight430.84 g/mol
Exact Mass430.05
IUPAC Name3-(4-chloro-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-c1ccc(Cl)c2nc(N3CCCCC3)sc12
InChIInChI=1S/C17H14ClF3N4O2S/c18-9-4-5-10(25-12(26)8-11(17(19,20)21)22-15(25)27)14-13(9)23-16(28-14)24-6-2-1-3-7-24/h4-5,8H,1-3,6-7H2,(H,22,27)
InChIKeyGERXPMUYETYPSG-UHFFFAOYSA-N
XLogP3.80
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 18916430) is 3-(4-chloro-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-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-chloro-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-c1ccc(Cl)c2nc(N3CCCCC3)sc12.
What is the InChIKey of 3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is GERXPMUYETYPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O2S/c18-9-4-5-10(25-12(26)8-11(17(19,20)21)22-15(25)27)14-13(9)23-16(28-14)24-6-2-1-3-7-24/h4-5,8H,1-3,6-7H2,(H,22,27).
What are the key properties of 3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 430.84 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 18916430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).