3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C19H17F3N4O2S — CID 126943364

IUPAC3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=C(c1nc2ccccc2s1)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C19H17F3N4O2S/c20-19(21,22)15-9-16(27)26(11-23-15)10-12-5-7-25(8-6-12)18(28)17-24-13-3-1-2-4-14(13)29-17/h1-4,9,11-12H,5-8,10H2
InChIKeyXIWKCQGKTJTCAG-UHFFFAOYSA-N
MW422.43 g/mol
LogP3.42
Rot. Bonds3

About 3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943364) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is 3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943364
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC Name3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=C(c1nc2ccccc2s1)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C19H17F3N4O2S/c20-19(21,22)15-9-16(27)26(11-23-15)10-12-5-7-25(8-6-12)18(28)17-24-13-3-1-2-4-14(13)29-17/h1-4,9,11-12H,5-8,10H2
InChIKeyXIWKCQGKTJTCAG-UHFFFAOYSA-N
XLogP3.42
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one with MolForge

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Related Compounds

3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944715
1,3-benzothiazol-2-yl-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
CID 166203897
3-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943354
2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862679
3-[[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943508
3-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943369
6-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-2-propan-2-ylpyridazin-3-one
CID 126943425
3-[[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943372
3-[[1-(cyclopentylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943751
6-cyclopropyl-3-[[1-(quinoline-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126941517
2-[[1-(1,3-benzothiazole-2-carbonyl)azetidin-3-yl]methyl]-6-cyclopropylpyridazin-3-one
CID 126927229
1,3-benzothiazol-2-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126889184

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943364) is 3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=C(c1nc2ccccc2s1)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is XIWKCQGKTJTCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c20-19(21,22)15-9-16(27)26(11-23-15)10-12-5-7-25(8-6-12)18(28)17-24-13-3-1-2-4-14(13)29-17/h1-4,9,11-12H,5-8,10H2.
What are the key properties of 3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 422.43 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).