4-(5-methylthiophen-2-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)

C23H25F6N3O7S — CID 118746293

About 4-(5-methylthiophen-2-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)

4-(5-methylthiophen-2-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746293) has the molecular formula C23H25F6N3O7S and a molecular weight of 601.52 g/mol. Its IUPAC name is 4-(5-methylthiophen-2-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-(5-methylthiophen-2-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746293
• Molecular Formula: C23H25F6N3O7S
• Molecular Weight: 601.52 g/mol
• Exact Mass: 601.13
• IUPAC Name: 4-(5-methylthiophen-2-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(N2CC3(COCCN(Cc4ccccn4)C3)OCC2=O)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23N3O3S.2C2HF3O2/c1-15-5-6-18(26-15)22-13-19(25-11-17(22)23)12-21(8-9-24-14-19)10-16-4-2-3-7-20-16;2*3-2(4,5)1(6)7/h2-7H,8-14H2,1H3;2*(H,6,7)
• InChIKey: AKSNBIHVBWQEEB-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 129.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.52
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylthiophen-2-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-(5-methylthiophen-2-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid) (CID 118746293) is 4-(5-methylthiophen-2-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-(5-methylthiophen-2-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-(5-methylthiophen-2-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(N2CC3(COCCN(Cc4ccccn4)C3)OCC2=O)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(5-methylthiophen-2-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AKSNBIHVBWQEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S.2C2HF3O2/c1-15-5-6-18(26-15)22-13-19(25-11-17(22)23)12-21(8-9-24-14-19)10-16-4-2-3-7-20-16;2*3-2(4,5)1(6)7/h2-7H,8-14H2,1H3;2*(H,6,7).

What are the key properties of 4-(5-methylthiophen-2-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)?

4-(5-methylthiophen-2-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 601.52 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-methylthiophen-2-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).