10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C22H27F6N3O5S2 — CID 155828505

About 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828505) has the molecular formula C22H27F6N3O5S2 and a molecular weight of 591.60 g/mol. Its IUPAC name is 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155828505
• Molecular Formula: C22H27F6N3O5S2
• Molecular Weight: 591.60 g/mol
• Exact Mass: 591.13
• IUPAC Name: 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2CCOCC3(CCN(Cc4cccs4)C3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25N3OS2.2C2HF3O2/c1-15-19-16(11-24-15)9-21-6-7-22-14-18(13-21)4-5-20(12-18)10-17-3-2-8-23-17;2*3-2(4,5)1(6)7/h2-3,8,11H,4-7,9-10,12-14H2,1H3;2*(H,6,7)
• InChIKey: RRYIYLUMCJMBCA-UHFFFAOYSA-N
• XLogP: 4.50
• 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	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155828505) is 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCOCC3(CCN(Cc4cccs4)C3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?

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

What are the key properties of 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?

10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 591.60 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).