5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-6-oxopiperidin-3-yl]amino]-1H-pyrimidin-6-one

C20H22N6O3S — CID 136984063

About 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-6-oxopiperidin-3-yl]amino]-1H-pyrimidin-6-one

5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-6-oxopiperidin-3-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136984063) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-6-oxopiperidin-3-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-6-oxopiperidin-3-yl]amino]-1H-pyrimidin-6-one
• PubChem CID: 136984063
• Molecular Formula: C20H22N6O3S
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.15
• IUPAC Name: 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-6-oxopiperidin-3-yl]amino]-1H-pyrimidin-6-one
• SMILES: O=C1CC[C@@H](Nc2nc(N3CCOCC3)[nH]c(=O)c2-c2nc3ccccc3s2)CN1
• InChI: InChI=1S/C20H22N6O3S/c27-15-6-5-12(11-21-15)22-17-16(19-23-13-3-1-2-4-14(13)30-19)18(28)25-20(24-17)26-7-9-29-10-8-26/h1-4,12H,5-11H2,(H,21,27)(H2,22,24,25,28)/t12-/m1/s1
• InChIKey: PAJJCFWELYJDGI-GFCCVEGCSA-N
• XLogP: 1.57
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-6-oxopiperidin-3-yl]amino]-1H-pyrimidin-6-one?

The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-6-oxopiperidin-3-yl]amino]-1H-pyrimidin-6-one (CID 136984063) is 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-6-oxopiperidin-3-yl]amino]-1H-pyrimidin-6-one.

What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-6-oxopiperidin-3-yl]amino]-1H-pyrimidin-6-one?

The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-6-oxopiperidin-3-yl]amino]-1H-pyrimidin-6-one is O=C1CC[C@@H](Nc2nc(N3CCOCC3)[nH]c(=O)c2-c2nc3ccccc3s2)CN1.

What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-6-oxopiperidin-3-yl]amino]-1H-pyrimidin-6-one?

The InChIKey is PAJJCFWELYJDGI-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22N6O3S/c27-15-6-5-12(11-21-15)22-17-16(19-23-13-3-1-2-4-14(13)30-19)18(28)25-20(24-17)26-7-9-29-10-8-26/h1-4,12H,5-11H2,(H,21,27)(H2,22,24,25,28)/t12-/m1/s1.

What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-6-oxopiperidin-3-yl]amino]-1H-pyrimidin-6-one?

5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-6-oxopiperidin-3-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 426.50 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-6-oxopiperidin-3-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136984063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).