2-(2-amino-1,3-benzothiazol-6-yl)-1-[(3S)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone

C23H22N6OS — CID 95834637

About 2-(2-amino-1,3-benzothiazol-6-yl)-1-[(3S)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone

2-(2-amino-1,3-benzothiazol-6-yl)-1-[(3S)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone (PubChem CID 95834637) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is 2-(2-amino-1,3-benzothiazol-6-yl)-1-[(3S)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-amino-1,3-benzothiazol-6-yl)-1-[(3S)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone
• PubChem CID: 95834637
• Molecular Formula: C23H22N6OS
• Molecular Weight: 430.54 g/mol
• Exact Mass: 430.16
• IUPAC Name: 2-(2-amino-1,3-benzothiazol-6-yl)-1-[(3S)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone
• SMILES: Cc1cc(-c2cncnc2)cc([C@H]2CCN(C(=O)Cc3ccc4nc(N)sc4c3)C2)n1
• InChI: InChI=1S/C23H22N6OS/c1-14-6-17(18-10-25-13-26-11-18)9-20(27-14)16-4-5-29(12-16)22(30)8-15-2-3-19-21(7-15)31-23(24)28-19/h2-3,6-7,9-11,13,16H,4-5,8,12H2,1H3,(H2,24,28)/t16-/m0/s1
• InChIKey: HVONUAUNWRXWKC-INIZCTEOSA-N
• XLogP: 3.60
• TPSA: 97.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.54
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-benzothiazol-6-yl)-1-[(3S)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-(2-amino-1,3-benzothiazol-6-yl)-1-[(3S)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone (CID 95834637) is 2-(2-amino-1,3-benzothiazol-6-yl)-1-[(3S)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-(2-amino-1,3-benzothiazol-6-yl)-1-[(3S)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-(2-amino-1,3-benzothiazol-6-yl)-1-[(3S)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone is Cc1cc(-c2cncnc2)cc([C@H]2CCN(C(=O)Cc3ccc4nc(N)sc4c3)C2)n1.

What is the InChIKey of 2-(2-amino-1,3-benzothiazol-6-yl)-1-[(3S)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone?

The InChIKey is HVONUAUNWRXWKC-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N6OS/c1-14-6-17(18-10-25-13-26-11-18)9-20(27-14)16-4-5-29(12-16)22(30)8-15-2-3-19-21(7-15)31-23(24)28-19/h2-3,6-7,9-11,13,16H,4-5,8,12H2,1H3,(H2,24,28)/t16-/m0/s1.

What are the key properties of 2-(2-amino-1,3-benzothiazol-6-yl)-1-[(3S)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone?

2-(2-amino-1,3-benzothiazol-6-yl)-1-[(3S)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone has a molecular weight of 430.54 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-1,3-benzothiazol-6-yl)-1-[(3S)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95834637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).