2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide

C20H23N9OS2 — CID 154653478

About 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide

2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 154653478) has the molecular formula C20H23N9OS2 and a molecular weight of 469.60 g/mol. Its IUPAC name is 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide
• PubChem CID: 154653478
• Molecular Formula: C20H23N9OS2
• Molecular Weight: 469.60 g/mol
• Exact Mass: 469.15
• IUPAC Name: 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide
• SMILES: CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCc4ncn[nH]4)cc3s2)nc1
• InChI: InChI=1S/C20H23N9OS2/c1-12(6-22-19-23-8-14(31-2)9-24-19)7-25-20-28-15-4-3-13(5-16(15)32-20)18(30)21-10-17-26-11-27-29-17/h3-5,8-9,11-12H,6-7,10H2,1-2H3,(H,21,30)(H,25,28)(H,22,23,24)(H,26,27,29)/t12-/m0/s1
• InChIKey: UCGXDGJKXUABIV-LBPRGKRZSA-N
• XLogP: 3.02
• TPSA: 133.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.60
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide?

The IUPAC name of 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide (CID 154653478) is 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide is CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCc4ncn[nH]4)cc3s2)nc1.

What is the InChIKey of 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide?

The InChIKey is UCGXDGJKXUABIV-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23N9OS2/c1-12(6-22-19-23-8-14(31-2)9-24-19)7-25-20-28-15-4-3-13(5-16(15)32-20)18(30)21-10-17-26-11-27-29-17/h3-5,8-9,11-12H,6-7,10H2,1-2H3,(H,21,30)(H,25,28)(H,22,23,24)(H,26,27,29)/t12-/m0/s1.

What are the key properties of 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide?

2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 469.60 g/mol, XLogP of 3.02, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 154653478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).