2-[3-[(2,1,3-benzothiadiazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

C25H22N6O3S — CID 78133142

About 2-[3-[(2,1,3-benzothiadiazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

2-[3-[(2,1,3-benzothiadiazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (PubChem CID 78133142) has the molecular formula C25H22N6O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is 2-[3-[(2,1,3-benzothiadiazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[(2,1,3-benzothiadiazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
• PubChem CID: 78133142
• Molecular Formula: C25H22N6O3S
• Molecular Weight: 486.56 g/mol
• Exact Mass: 486.15
• IUPAC Name: 2-[3-[(2,1,3-benzothiadiazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
• SMILES: CNC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)c1occc1CNc1ccc2nsnc2c1
• InChI: InChI=1S/C25H22N6O3S/c1-26-24(32)22-11-17-16-4-2-3-5-18(16)28-21(17)13-31(22)25(33)23-14(8-9-34-23)12-27-15-6-7-19-20(10-15)30-35-29-19/h2-10,22,27-28H,11-13H2,1H3,(H,26,32)
• InChIKey: WTJIFBHBJIECIX-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 116.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.56
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,1,3-benzothiadiazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The IUPAC name of 2-[3-[(2,1,3-benzothiadiazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (CID 78133142) is 2-[3-[(2,1,3-benzothiadiazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

What is the SMILES notation for 2-[3-[(2,1,3-benzothiadiazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The canonical SMILES for 2-[3-[(2,1,3-benzothiadiazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is CNC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)c1occc1CNc1ccc2nsnc2c1.

What is the InChIKey of 2-[3-[(2,1,3-benzothiadiazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The InChIKey is WTJIFBHBJIECIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3S/c1-26-24(32)22-11-17-16-4-2-3-5-18(16)28-21(17)13-31(22)25(33)23-14(8-9-34-23)12-27-15-6-7-19-20(10-15)30-35-29-19/h2-10,22,27-28H,11-13H2,1H3,(H,26,32).

What are the key properties of 2-[3-[(2,1,3-benzothiadiazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

2-[3-[(2,1,3-benzothiadiazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide has a molecular weight of 486.56 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2,1,3-benzothiadiazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 78133142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).