N-methyl-2-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C20H28F6N4O6S — CID 155829477

About N-methyl-2-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

N-methyl-2-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829477) has the molecular formula C20H28F6N4O6S and a molecular weight of 566.52 g/mol. Its IUPAC name is N-methyl-2-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-methyl-2-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155829477
• Molecular Formula: C20H28F6N4O6S
• Molecular Weight: 566.52 g/mol
• Exact Mass: 566.16
• IUPAC Name: N-methyl-2-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CNC(=O)CN1CCOCC2(CCCN(Cc3nccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H26N4O2S.2C2HF3O2/c1-17-14(21)9-20-6-7-22-13-16(12-20)3-2-5-19(11-16)10-15-18-4-8-23-15;2*3-2(4,5)1(6)7/h4,8H,2-3,5-7,9-13H2,1H3,(H,17,21);2*(H,6,7)
• InChIKey: KTUGPFGUTMORIM-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 132.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.52
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-methyl-2-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 155829477) is N-methyl-2-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-methyl-2-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-methyl-2-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)CN1CCOCC2(CCCN(Cc3nccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-methyl-2-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KTUGPFGUTMORIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S.2C2HF3O2/c1-17-14(21)9-20-6-7-22-13-16(12-20)3-2-5-19(11-16)10-15-18-4-8-23-15;2*3-2(4,5)1(6)7/h4,8H,2-3,5-7,9-13H2,1H3,(H,17,21);2*(H,6,7).

What are the key properties of N-methyl-2-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

N-methyl-2-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 566.52 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).