9-[(1-methylimidazol-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C21H27F6N5O5S — CID 155828317

About 9-[(1-methylimidazol-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

9-[(1-methylimidazol-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828317) has the molecular formula C21H27F6N5O5S and a molecular weight of 575.53 g/mol. Its IUPAC name is 9-[(1-methylimidazol-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 9-[(1-methylimidazol-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155828317
• Molecular Formula: C21H27F6N5O5S
• Molecular Weight: 575.53 g/mol
• Exact Mass: 575.16
• IUPAC Name: 9-[(1-methylimidazol-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1ccnc1CN1CCC2(CC1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H25N5OS.2C2HF3O2/c1-20-8-4-18-15(20)12-21-6-2-17(3-7-21)14-22(9-10-23-17)13-16-19-5-11-24-16;2*3-2(4,5)1(6)7/h4-5,8,11H,2-3,6-7,9-10,12-14H2,1H3;2*(H,6,7)
• InChIKey: GCLAZMUAZQADOU-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 121.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.53
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylimidazol-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 9-[(1-methylimidazol-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155828317) is 9-[(1-methylimidazol-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 9-[(1-methylimidazol-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 9-[(1-methylimidazol-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCC2(CC1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 9-[(1-methylimidazol-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GCLAZMUAZQADOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS.2C2HF3O2/c1-20-8-4-18-15(20)12-21-6-2-17(3-7-21)14-22(9-10-23-17)13-16-19-5-11-24-16;2*3-2(4,5)1(6)7/h4-5,8,11H,2-3,6-7,9-10,12-14H2,1H3;2*(H,6,7).

What are the key properties of 9-[(1-methylimidazol-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

9-[(1-methylimidazol-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.53 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1-methylimidazol-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).