5-(cyclopropylmethyl)-6,6-dioxo-N-(pyridin-3-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C25H23F6N5O7S — CID 155851756

About 5-(cyclopropylmethyl)-6,6-dioxo-N-(pyridin-3-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

5-(cyclopropylmethyl)-6,6-dioxo-N-(pyridin-3-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155851756) has the molecular formula C25H23F6N5O7S and a molecular weight of 651.54 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-6,6-dioxo-N-(pyridin-3-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-(cyclopropylmethyl)-6,6-dioxo-N-(pyridin-3-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155851756
• Molecular Formula: C25H23F6N5O7S
• Molecular Weight: 651.54 g/mol
• Exact Mass: 651.12
• IUPAC Name: 5-(cyclopropylmethyl)-6,6-dioxo-N-(pyridin-3-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(NCc1cccnc1)c1ncn2c1CN(CC1CC1)S(=O)(=O)c1ccccc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H21N5O3S.2C2HF3O2/c27-21(23-11-16-4-3-9-22-10-16)20-18-13-25(12-15-7-8-15)30(28,29)19-6-2-1-5-17(19)26(18)14-24-20;2*3-2(4,5)1(6)7/h1-6,9-10,14-15H,7-8,11-13H2,(H,23,27);2*(H,6,7)
• InChIKey: APJRASXFFZRGJB-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 171.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.54
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-6,6-dioxo-N-(pyridin-3-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-(cyclopropylmethyl)-6,6-dioxo-N-(pyridin-3-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155851756) is 5-(cyclopropylmethyl)-6,6-dioxo-N-(pyridin-3-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-(cyclopropylmethyl)-6,6-dioxo-N-(pyridin-3-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-(cyclopropylmethyl)-6,6-dioxo-N-(pyridin-3-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCc1cccnc1)c1ncn2c1CN(CC1CC1)S(=O)(=O)c1ccccc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-(cyclopropylmethyl)-6,6-dioxo-N-(pyridin-3-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is APJRASXFFZRGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S.2C2HF3O2/c27-21(23-11-16-4-3-9-22-10-16)20-18-13-25(12-15-7-8-15)30(28,29)19-6-2-1-5-17(19)26(18)14-24-20;2*3-2(4,5)1(6)7/h1-6,9-10,14-15H,7-8,11-13H2,(H,23,27);2*(H,6,7).

What are the key properties of 5-(cyclopropylmethyl)-6,6-dioxo-N-(pyridin-3-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

5-(cyclopropylmethyl)-6,6-dioxo-N-(pyridin-3-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 651.54 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclopropylmethyl)-6,6-dioxo-N-(pyridin-3-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).