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

C18H21F3N4OS — CID 126943704

IUPAC3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(c2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C18H21F3N4OS/c19-18(20,21)15-9-16(26)25(11-22-15)10-12-5-7-24(8-6-12)17-23-13-3-1-2-4-14(13)27-17/h9,11-12H,1-8,10H2
InChIKeyKRQBJFTWCQKLPS-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.51
Rot. Bonds3

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

3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943704) has the molecular formula C18H21F3N4OS and a molecular weight of 398.45 g/mol. Its IUPAC name is 3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943704
Molecular FormulaC18H21F3N4OS
Molecular Weight398.45 g/mol
Exact Mass398.14
IUPAC Name3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(c2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C18H21F3N4OS/c19-18(20,21)15-9-16(26)25(11-22-15)10-12-5-7-24(8-6-12)17-23-13-3-1-2-4-14(13)27-17/h9,11-12H,1-8,10H2
InChIKeyKRQBJFTWCQKLPS-UHFFFAOYSA-N
XLogP3.51
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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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
4-(Fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidin-2-one
CID 126899896
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-[(4,5,6,7-Tetrahydro-1,3-benzothiazol-2-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943617
3-[(1-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}piperidin-4-yl)methyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943703
3-{[1-(4,5-Dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943752
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}piperidin-4-yl)methyl]-6-(difluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126944117
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
6-(Difluoromethyl)-3-{[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl}-3,4-dihydropyrimidin-4-one
CID 126944163
N-methyl-1-prop-2-enoyl-N-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperidine-3-carboxamide
CID 166412930

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943704) is 3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)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-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1CC1CCN(c2nc3c(s2)CCCC3)CC1.
What is the InChIKey of 3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is KRQBJFTWCQKLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4OS/c19-18(20,21)15-9-16(26)25(11-22-15)10-12-5-7-24(8-6-12)17-23-13-3-1-2-4-14(13)27-17/h9,11-12H,1-8,10H2.
What are the key properties of 3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 398.45 g/mol, XLogP of 3.51, 3 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-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).