2-[4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide

C26H32N8O2S — CID 123459510

About 2-[4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide

2-[4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide (PubChem CID 123459510) has the molecular formula C26H32N8O2S and a molecular weight of 520.66 g/mol. Its IUPAC name is 2-[4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide
• PubChem CID: 123459510
• Molecular Formula: C26H32N8O2S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.24
• IUPAC Name: 2-[4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide
• SMILES: [H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCC(C(=O)N2CCN(CC(=O)N(C)C)CC2)C4)ccc1N
• InChI: InChI=1S/C26H32N8O2S/c1-32(2)22(35)14-33-7-9-34(10-8-33)26(36)16-3-5-19-21(12-16)37-25-23(19)24(29-15-30-25)31-18-4-6-20(28)17(11-18)13-27/h4,6,11,13,15-16,27H,3,5,7-10,12,14,28H2,1-2H3,(H,29,30,31)/b27-13+
• InChIKey: JUUHZAZJVZBSSF-UVHMKAGCSA-N
• XLogP: 2.35
• TPSA: 131.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide (CID 123459510) is 2-[4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide is [H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCC(C(=O)N2CCN(CC(=O)N(C)C)CC2)C4)ccc1N.

What is the InChIKey of 2-[4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide?

The InChIKey is JUUHZAZJVZBSSF-UVHMKAGCSA-N. The full InChI is InChI=1S/C26H32N8O2S/c1-32(2)22(35)14-33-7-9-34(10-8-33)26(36)16-3-5-19-21(12-16)37-25-23(19)24(29-15-30-25)31-18-4-6-20(28)17(11-18)13-27/h4,6,11,13,15-16,27H,3,5,7-10,12,14,28H2,1-2H3,(H,29,30,31)/b27-13+.

What are the key properties of 2-[4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide?

2-[4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 520.66 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 123459510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).