7-thiophen-2-yl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C24H24F3N5O2S2 — CID 24734534

About 7-thiophen-2-yl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-thiophen-2-yl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 24734534) has the molecular formula C24H24F3N5O2S2 and a molecular weight of 535.62 g/mol. Its IUPAC name is 7-thiophen-2-yl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

• Compound Name: 7-thiophen-2-yl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
• PubChem CID: 24734534
• Molecular Formula: C24H24F3N5O2S2
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.13
• IUPAC Name: 7-thiophen-2-yl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
• SMILES: O=S1(=O)N=C(CN2CCCN(Cc3ccc(C(F)(F)F)nc3)CC2)Nc2ccc(-c3cccs3)cc21
• InChI: InChI=1S/C24H24F3N5O2S2/c25-24(26,27)22-7-4-17(14-28-22)15-31-8-2-9-32(11-10-31)16-23-29-19-6-5-18(20-3-1-12-35-20)13-21(19)36(33,34)30-23/h1,3-7,12-14H,2,8-11,15-16H2,(H,29,30)
• InChIKey: WIFVQGHXGCUIFP-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 77.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-thiophen-2-yl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?

The IUPAC name of 7-thiophen-2-yl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 24734534) is 7-thiophen-2-yl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

What is the SMILES notation for 7-thiophen-2-yl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?

The canonical SMILES for 7-thiophen-2-yl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(CN2CCCN(Cc3ccc(C(F)(F)F)nc3)CC2)Nc2ccc(-c3cccs3)cc21.

What is the InChIKey of 7-thiophen-2-yl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?

The InChIKey is WIFVQGHXGCUIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2S2/c25-24(26,27)22-7-4-17(14-28-22)15-31-8-2-9-32(11-10-31)16-23-29-19-6-5-18(20-3-1-12-35-20)13-21(19)36(33,34)30-23/h1,3-7,12-14H,2,8-11,15-16H2,(H,29,30).

What are the key properties of 7-thiophen-2-yl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?

7-thiophen-2-yl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 535.62 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-thiophen-2-yl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 24734534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).