7-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C17H22F3N3O5S2 — CID 171672797

About 7-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

7-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 171672797) has the molecular formula C17H22F3N3O5S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 7-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 171672797
• Molecular Formula: C17H22F3N3O5S2
• Molecular Weight: 469.51 g/mol
• Exact Mass: 469.10
• IUPAC Name: 7-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(CN2CC3(CCN(S(=O)(=O)C4CC4)C3)CC2=O)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H21N3O3S2.C2HF3O2/c1-11-16-12(8-22-11)7-17-9-15(6-14(17)19)4-5-18(10-15)23(20,21)13-2-3-13;3-2(4,5)1(6)7/h8,13H,2-7,9-10H2,1H3;(H,6,7)
• InChIKey: KHACYOMKQNIHMN-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.51
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 171672797) is 7-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 7-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC3(CCN(S(=O)(=O)C4CC4)C3)CC2=O)cs1.O=C(O)C(F)(F)F.

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

The InChIKey is KHACYOMKQNIHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S2.C2HF3O2/c1-11-16-12(8-22-11)7-17-9-15(6-14(17)19)4-5-18(10-15)23(20,21)13-2-3-13;3-2(4,5)1(6)7/h8,13H,2-7,9-10H2,1H3;(H,6,7).

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

7-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 469.51 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171672797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).