5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one

C22H26N6O2S — CID 136504511

About 5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one

5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 136504511) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
• PubChem CID: 136504511
• Molecular Formula: C22H26N6O2S
• Molecular Weight: 438.56 g/mol
• Exact Mass: 438.18
• IUPAC Name: 5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
• SMILES: O=c1[nH]c(N2CC3CCC(C2)O3)nc(NC2CCCNC2)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C22H26N6O2S/c29-20-18(21-25-16-5-1-2-6-17(16)31-21)19(24-13-4-3-9-23-10-13)26-22(27-20)28-11-14-7-8-15(12-28)30-14/h1-2,5-6,13-15,23H,3-4,7-12H2,(H2,24,26,27,29)
• InChIKey: BCPPUHGMJOOJSL-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.56
LogP ≤ 5	2.58
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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one?

The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one (CID 136504511) is 5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one.

What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one?

The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one is O=c1[nH]c(N2CC3CCC(C2)O3)nc(NC2CCCNC2)c1-c1nc2ccccc2s1.

What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one?

The InChIKey is BCPPUHGMJOOJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c29-20-18(21-25-16-5-1-2-6-17(16)31-21)19(24-13-4-3-9-23-10-13)26-22(27-20)28-11-14-7-8-15(12-28)30-14/h1-2,5-6,13-15,23H,3-4,7-12H2,(H2,24,26,27,29).

What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one?

5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 438.56 g/mol, XLogP of 2.58, 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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136504511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).