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

C19H24F2N4OS — CID 126944037

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

6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944037) has the molecular formula C19H24F2N4OS and a molecular weight of 394.49 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
• PubChem CID: 126944037
• Molecular Formula: C19H24F2N4OS
• Molecular Weight: 394.49 g/mol
• Exact Mass: 394.16
• IUPAC Name: 6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
• SMILES: O=c1cc(C(F)F)ncn1CC1CCN(Cc2nc3c(s2)CCCC3)CC1
• InChI: InChI=1S/C19H24F2N4OS/c20-19(21)15-9-18(26)25(12-22-15)10-13-5-7-24(8-6-13)11-17-23-14-3-1-2-4-16(14)27-17/h9,12-13,19H,1-8,10-11H2
• InChIKey: JFAAHQJHNIJZMX-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 51.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.49
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?

The IUPAC name of 6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944037) is 6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.

What is the SMILES notation for 6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?

The canonical SMILES for 6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is O=c1cc(C(F)F)ncn1CC1CCN(Cc2nc3c(s2)CCCC3)CC1.

What is the InChIKey of 6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?

The InChIKey is JFAAHQJHNIJZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4OS/c20-19(21)15-9-18(26)25(12-22-15)10-13-5-7-24(8-6-13)11-17-23-14-3-1-2-4-16(14)27-17/h9,12-13,19H,1-8,10-11H2.

What are the key properties of 6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?

6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 394.49 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).