(3-amino-1,2,4-triazol-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone

C19H21N9OS2 — CID 154653451

About (3-amino-1,2,4-triazol-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone

(3-amino-1,2,4-triazol-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 154653451) has the molecular formula C19H21N9OS2 and a molecular weight of 455.57 g/mol. Its IUPAC name is (3-amino-1,2,4-triazol-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

• Compound Name: (3-amino-1,2,4-triazol-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone
• PubChem CID: 154653451
• Molecular Formula: C19H21N9OS2
• Molecular Weight: 455.57 g/mol
• Exact Mass: 455.13
• IUPAC Name: (3-amino-1,2,4-triazol-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone
• SMILES: CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)n4cnnc4N)cc3s2)nc1
• InChI: InChI=1S/C19H21N9OS2/c1-11(6-21-18-22-8-13(30-2)9-23-18)7-24-19-26-14-4-3-12(5-15(14)31-19)16(29)28-10-25-27-17(28)20/h3-5,8-11H,6-7H2,1-2H3,(H2,20,27)(H,24,26)(H,21,22,23)/t11-/m0/s1
• InChIKey: MWQUVLNNXQDRNL-NSHDSACASA-N
• XLogP: 2.83
• TPSA: 136.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.57
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3-amino-1,2,4-triazol-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?

The IUPAC name of (3-amino-1,2,4-triazol-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 154653451) is (3-amino-1,2,4-triazol-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone.

What is the SMILES notation for (3-amino-1,2,4-triazol-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?

The canonical SMILES for (3-amino-1,2,4-triazol-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone is CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)n4cnnc4N)cc3s2)nc1.

What is the InChIKey of (3-amino-1,2,4-triazol-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?

The InChIKey is MWQUVLNNXQDRNL-NSHDSACASA-N. The full InChI is InChI=1S/C19H21N9OS2/c1-11(6-21-18-22-8-13(30-2)9-23-18)7-24-19-26-14-4-3-12(5-15(14)31-19)16(29)28-10-25-27-17(28)20/h3-5,8-11H,6-7H2,1-2H3,(H2,20,27)(H,24,26)(H,21,22,23)/t11-/m0/s1.

What are the key properties of (3-amino-1,2,4-triazol-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?

(3-amino-1,2,4-triazol-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 455.57 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-1,2,4-triazol-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 154653451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).