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

C19H21N9OS2 — CID 154653584

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

2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 154653584) has the molecular formula C19H21N9OS2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide
• PubChem CID: 154653584
• Molecular Formula: C19H21N9OS2
• Molecular Weight: 455.57 g/mol
• Exact Mass: 455.13
• IUPAC Name: 2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide
• SMILES: CSc1cnc(NCCCNc2nc3ccc(C(=O)NCc4ncn[nH]4)cc3s2)nc1
• InChI: InChI=1S/C19H21N9OS2/c1-30-13-8-23-18(24-9-13)20-5-2-6-21-19-27-14-4-3-12(7-15(14)31-19)17(29)22-10-16-25-11-26-28-16/h3-4,7-9,11H,2,5-6,10H2,1H3,(H,21,27)(H,22,29)(H,20,23,24)(H,25,26,28)
• InChIKey: PIZNOCXDPSYXRX-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 133.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.57
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide (CID 154653584) is 2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide.

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

The canonical SMILES for 2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide is CSc1cnc(NCCCNc2nc3ccc(C(=O)NCc4ncn[nH]4)cc3s2)nc1.

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

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

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

2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 455.57 g/mol, XLogP of 2.77, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 154653584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).