3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one

C23H22N6O2S — CID 124965421

About 3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one

3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one (PubChem CID 124965421) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one
• PubChem CID: 124965421
• Molecular Formula: C23H22N6O2S
• Molecular Weight: 446.54 g/mol
• Exact Mass: 446.15
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one
• SMILES: O=C(CCc1nc2ccccc2s1)N1CCO[C@H](c2cccc(Nc3cnccn3)n2)C1
• InChI: InChI=1S/C23H22N6O2S/c30-23(9-8-22-27-17-4-1-2-6-19(17)32-22)29-12-13-31-18(15-29)16-5-3-7-20(26-16)28-21-14-24-10-11-25-21/h1-7,10-11,14,18H,8-9,12-13,15H2,(H,25,26,28)/t18-/m0/s1
• InChIKey: IESOCAALRFZDBV-SFHVURJKSA-N
• XLogP: 3.76
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.54
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one (CID 124965421) is 3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one is O=C(CCc1nc2ccccc2s1)N1CCO[C@H](c2cccc(Nc3cnccn3)n2)C1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one?

The InChIKey is IESOCAALRFZDBV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22N6O2S/c30-23(9-8-22-27-17-4-1-2-6-19(17)32-22)29-12-13-31-18(15-29)16-5-3-7-20(26-16)28-21-14-24-10-11-25-21/h1-7,10-11,14,18H,8-9,12-13,15H2,(H,25,26,28)/t18-/m0/s1.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one?

3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one has a molecular weight of 446.54 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one is sourced from PubChem (CID 124965421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).