N,N-dimethyl-2-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)

C22H30F6N4O5S — CID 171693884

About N,N-dimethyl-2-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-2-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171693884) has the molecular formula C22H30F6N4O5S and a molecular weight of 576.56 g/mol. Its IUPAC name is N,N-dimethyl-2-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171693884
• Molecular Formula: C22H30F6N4O5S
• Molecular Weight: 576.56 g/mol
• Exact Mass: 576.18
• IUPAC Name: N,N-dimethyl-2-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2Cc3ccnn3CC(COCCN(C)C)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H28N4OS.2C2HF3O2/c1-15-4-5-18(24-15)13-21-10-16(14-23-9-8-20(2)3)11-22-17(12-21)6-7-19-22;2*3-2(4,5)1(6)7/h4-7,16H,8-14H2,1-3H3;2*(H,6,7)
• InChIKey: XPTJWXFHXFOKGD-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 108.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N,N-dimethyl-2-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 171693884) is N,N-dimethyl-2-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N,N-dimethyl-2-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N,N-dimethyl-2-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2Cc3ccnn3CC(COCCN(C)C)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N,N-dimethyl-2-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XPTJWXFHXFOKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS.2C2HF3O2/c1-15-4-5-18(24-15)13-21-10-16(14-23-9-8-20(2)3)11-22-17(12-21)6-7-19-22;2*3-2(4,5)1(6)7/h4-7,16H,8-14H2,1-3H3;2*(H,6,7).

What are the key properties of N,N-dimethyl-2-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)?

N,N-dimethyl-2-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 576.56 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171693884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).