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

C18H16ClF3N4O2S — CID 18916399

IUPAC3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c3nc(N4CCCCC4)sc23)c1=O
InChIInChI=1S/C18H16ClF3N4O2S/c1-24-12(18(20,21)22)9-13(27)26(17(24)28)11-6-5-10(19)14-15(11)29-16(23-14)25-7-3-2-4-8-25/h5-6,9H,2-4,7-8H2,1H3
InChIKeySOQDYPUWFAHFJZ-UHFFFAOYSA-N
MW444.87 g/mol
LogP3.81
Rot. Bonds2

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

3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 18916399) has the molecular formula C18H16ClF3N4O2S and a molecular weight of 444.87 g/mol. Its IUPAC name is 3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID18916399
Molecular FormulaC18H16ClF3N4O2S
Molecular Weight444.87 g/mol
Exact Mass444.06
IUPAC Name3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c3nc(N4CCCCC4)sc23)c1=O
InChIInChI=1S/C18H16ClF3N4O2S/c1-24-12(18(20,21)22)9-13(27)26(17(24)28)11-6-5-10(19)14-15(11)29-16(23-14)25-7-3-2-4-8-25/h5-6,9H,2-4,7-8H2,1H3
InChIKeySOQDYPUWFAHFJZ-UHFFFAOYSA-N
XLogP3.81
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 18916399) is 3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c3nc(N4CCCCC4)sc23)c1=O.
What is the InChIKey of 3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is SOQDYPUWFAHFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O2S/c1-24-12(18(20,21)22)9-13(27)26(17(24)28)11-6-5-10(19)14-15(11)29-16(23-14)25-7-3-2-4-8-25/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 444.87 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 18916399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).