3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C19H23F3N4OS — CID 126943617

IUPAC3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(Cc2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C19H23F3N4OS/c20-19(21,22)16-9-18(27)26(12-23-16)10-13-5-7-25(8-6-13)11-17-24-14-3-1-2-4-15(14)28-17/h9,12-13H,1-8,10-11H2
InChIKeyPQDZYHZFLVNOGH-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.51
Rot. Bonds4

About 3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943617) has the molecular formula C19H23F3N4OS and a molecular weight of 412.48 g/mol. Its IUPAC name is 3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943617
Molecular FormulaC19H23F3N4OS
Molecular Weight412.48 g/mol
Exact Mass412.15
IUPAC Name3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(Cc2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C19H23F3N4OS/c20-19(21,22)16-9-18(27)26(12-23-16)10-13-5-7-25(8-6-13)11-17-24-14-3-1-2-4-15(14)28-17/h9,12-13H,1-8,10-11H2
InChIKeyPQDZYHZFLVNOGH-UHFFFAOYSA-N
XLogP3.51
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-Dimethyl-6-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]pyrimidine-2,4-dione
CID 138039358
2-[Methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 126795780
4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 126943441
3-{[1-({4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}methyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943618
3-{[1-(4,5,6,7-Tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943704
4-{[4-(difluoromethyl)-6-oxo-1,6-dihydropyrimidin-1-yl]methyl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 126943873
6-(Difluoromethyl)-3-({1-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one
CID 126944037
3-{[1-({4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}methyl)piperidin-4-yl]methyl}-6-(difluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126944038
6-(Difluoromethyl)-3-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl}-3,4-dihydropyrimidin-4-one
CID 126944118
2-[[Methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 71981091
1-Ethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]pyrazin-2-one
CID 121530914
1-ethyl-3-[(3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]pyrazin-2-one
CID 124515161

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943617) is 3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1CC1CCN(Cc2nc3c(s2)CCCC3)CC1.
What is the InChIKey of 3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is PQDZYHZFLVNOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4OS/c20-19(21,22)16-9-18(27)26(12-23-16)10-13-5-7-25(8-6-13)11-17-24-14-3-1-2-4-15(14)28-17/h9,12-13H,1-8,10-11H2.
What are the key properties of 3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 412.48 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).