9-[(5-methylthiophen-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C22H27F6N3O5S2 — CID 155829445

About 9-[(5-methylthiophen-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

9-[(5-methylthiophen-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 155829445) has the molecular formula C22H27F6N3O5S2 and a molecular weight of 591.60 g/mol. Its IUPAC name is 9-[(5-methylthiophen-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-[(5-methylthiophen-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: 155829445
• Molecular Formula: C22H27F6N3O5S2
• Molecular Weight: 591.60 g/mol
• Exact Mass: 591.13
• IUPAC Name: 9-[(5-methylthiophen-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2CCC3(CC2)CN(Cc2nccs2)CCO3)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25N3OS2.2C2HF3O2/c1-15-2-3-16(24-15)12-20-7-4-18(5-8-20)14-21(9-10-22-18)13-17-19-6-11-23-17;2*3-2(4,5)1(6)7/h2-3,6,11H,4-5,7-10,12-14H2,1H3;2*(H,6,7)
• InChIKey: FKGRQQWENKACIW-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.60
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[(5-methylthiophen-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-[(5-methylthiophen-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155829445) is 9-[(5-methylthiophen-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-[(5-methylthiophen-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-[(5-methylthiophen-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCC3(CC2)CN(Cc2nccs2)CCO3)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 9-[(5-methylthiophen-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 FKGRQQWENKACIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS2.2C2HF3O2/c1-15-2-3-16(24-15)12-20-7-4-18(5-8-20)14-21(9-10-22-18)13-17-19-6-11-23-17;2*3-2(4,5)1(6)7/h2-3,6,11H,4-5,7-10,12-14H2,1H3;2*(H,6,7).

What are the key properties of 9-[(5-methylthiophen-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

9-[(5-methylthiophen-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 591.60 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(5-methylthiophen-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 155829445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).