2-cyclohexyl-6-[[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C30H31N5O2S — CID 5132897

About 2-cyclohexyl-6-[[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

2-cyclohexyl-6-[[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 5132897) has the molecular formula C30H31N5O2S and a molecular weight of 525.68 g/mol. Its IUPAC name is 2-cyclohexyl-6-[[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-cyclohexyl-6-[[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 5132897
• Molecular Formula: C30H31N5O2S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.22
• IUPAC Name: 2-cyclohexyl-6-[[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cn(CCOc3cc(C)ccc3C)c3ccccc23)C(=O)N=C2SC(C3CCCCC3)=NN21
• InChI: InChI=1S/C30H31N5O2S/c1-19-12-13-20(2)26(16-19)37-15-14-34-18-22(23-10-6-7-11-25(23)34)17-24-27(31)35-30(32-28(24)36)38-29(33-35)21-8-4-3-5-9-21/h6-7,10-13,16-18,21,31H,3-5,8-9,14-15H2,1-2H3/b24-17?,31-27+
• InChIKey: QGXDWJHZUGDBMH-SBZKQYOXSA-N
• XLogP: 6.54
• TPSA: 83.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-[[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 2-cyclohexyl-6-[[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 5132897) is 2-cyclohexyl-6-[[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 2-cyclohexyl-6-[[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 2-cyclohexyl-6-[[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cn(CCOc3cc(C)ccc3C)c3ccccc23)C(=O)N=C2SC(C3CCCCC3)=NN21.

What is the InChIKey of 2-cyclohexyl-6-[[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is QGXDWJHZUGDBMH-SBZKQYOXSA-N. The full InChI is InChI=1S/C30H31N5O2S/c1-19-12-13-20(2)26(16-19)37-15-14-34-18-22(23-10-6-7-11-25(23)34)17-24-27(31)35-30(32-28(24)36)38-29(33-35)21-8-4-3-5-9-21/h6-7,10-13,16-18,21,31H,3-5,8-9,14-15H2,1-2H3/b24-17?,31-27+.

What are the key properties of 2-cyclohexyl-6-[[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

2-cyclohexyl-6-[[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 525.68 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-6-[[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 5132897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).