3-ethyl-13-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)

C24H34F6N4O6S — CID 155831865

About 3-ethyl-13-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)

3-ethyl-13-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831865) has the molecular formula C24H34F6N4O6S and a molecular weight of 620.61 g/mol. Its IUPAC name is 3-ethyl-13-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-ethyl-13-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155831865
• Molecular Formula: C24H34F6N4O6S
• Molecular Weight: 620.61 g/mol
• Exact Mass: 620.21
• IUPAC Name: 3-ethyl-13-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN1CCC2(CN(CCOC)CC23CCN(Cc2nccs2)CC3)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H32N4O2S.2C2HF3O2/c1-3-24-10-6-20(18(24)25)16-23(11-12-26-2)15-19(20)4-8-22(9-5-19)14-17-21-7-13-27-17;2*3-2(4,5)1(6)7/h7,13H,3-6,8-12,14-16H2,1-2H3;2*(H,6,7)
• InChIKey: BRGZDMLPXARVDB-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 123.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.61
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-13-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-ethyl-13-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) (CID 155831865) is 3-ethyl-13-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-ethyl-13-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-ethyl-13-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) is CCN1CCC2(CN(CCOC)CC23CCN(Cc2nccs2)CC3)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-ethyl-13-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BRGZDMLPXARVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S.2C2HF3O2/c1-3-24-10-6-20(18(24)25)16-23(11-12-26-2)15-19(20)4-8-22(9-5-19)14-17-21-7-13-27-17;2*3-2(4,5)1(6)7/h7,13H,3-6,8-12,14-16H2,1-2H3;2*(H,6,7).

What are the key properties of 3-ethyl-13-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)?

3-ethyl-13-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 620.61 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-13-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).