5-[(3-methylthiophen-2-yl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide

C21H23N5OS — CID 131670429

About 5-[(3-methylthiophen-2-yl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide

5-[(3-methylthiophen-2-yl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide (PubChem CID 131670429) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 5-[(3-methylthiophen-2-yl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide.

Molecular Properties

• Compound Name: 5-[(3-methylthiophen-2-yl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
• PubChem CID: 131670429
• Molecular Formula: C21H23N5OS
• Molecular Weight: 393.52 g/mol
• Exact Mass: 393.16
• IUPAC Name: 5-[(3-methylthiophen-2-yl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
• SMILES: Cc1ccsc1CN1CC2Cc3nnc(C(=O)Nc4ccccc4)n3CC2C1
• InChI: InChI=1S/C21H23N5OS/c1-14-7-8-28-18(14)13-25-10-15-9-19-23-24-20(26(19)12-16(15)11-25)21(27)22-17-5-3-2-4-6-17/h2-8,15-16H,9-13H2,1H3,(H,22,27)
• InChIKey: HIOHUJCSADKRCD-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.52
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylthiophen-2-yl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?

The IUPAC name of 5-[(3-methylthiophen-2-yl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide (CID 131670429) is 5-[(3-methylthiophen-2-yl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide.

What is the SMILES notation for 5-[(3-methylthiophen-2-yl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?

The canonical SMILES for 5-[(3-methylthiophen-2-yl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide is Cc1ccsc1CN1CC2Cc3nnc(C(=O)Nc4ccccc4)n3CC2C1.

What is the InChIKey of 5-[(3-methylthiophen-2-yl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?

The InChIKey is HIOHUJCSADKRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-14-7-8-28-18(14)13-25-10-15-9-19-23-24-20(26(19)12-16(15)11-25)21(27)22-17-5-3-2-4-6-17/h2-8,15-16H,9-13H2,1H3,(H,22,27).

What are the key properties of 5-[(3-methylthiophen-2-yl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?

5-[(3-methylthiophen-2-yl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide has a molecular weight of 393.52 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-methylthiophen-2-yl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide is sourced from PubChem (CID 131670429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).