7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C25H30F3N5O4S — CID 155836626

About 7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155836626) has the molecular formula C25H30F3N5O4S and a molecular weight of 553.61 g/mol. Its IUPAC name is 7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155836626
• Molecular Formula: C25H30F3N5O4S
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.20
• IUPAC Name: 7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(CN2CCC3(CN(Cc4ccoc4)CC3c3cn(C(C)C)cn3)C2=O)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H29N5O2S.C2HF3O2/c1-16(2)28-11-21(24-15-28)20-10-26(8-18-4-7-30-12-18)14-23(20)5-6-27(22(23)29)9-19-13-31-17(3)25-19;3-2(4,5)1(6)7/h4,7,11-13,15-16,20H,5-6,8-10,14H2,1-3H3;(H,6,7)
• InChIKey: ZULSJFZLDJFOFR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 104.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 155836626) is 7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC3(CN(Cc4ccoc4)CC3c3cn(C(C)C)cn3)C2=O)cs1.O=C(O)C(F)(F)F.

What is the InChIKey of 7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is ZULSJFZLDJFOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S.C2HF3O2/c1-16(2)28-11-21(24-15-28)20-10-26(8-18-4-7-30-12-18)14-23(20)5-6-27(22(23)29)9-19-13-31-17(3)25-19;3-2(4,5)1(6)7/h4,7,11-13,15-16,20H,5-6,8-10,14H2,1-3H3;(H,6,7).

What are the key properties of 7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 553.61 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).