(3-hydroxycyclobutyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone;2,2,2-trifluoroacetic acid

C19H26F3N3O5S — CID 155869680

About (3-hydroxycyclobutyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone;2,2,2-trifluoroacetic acid

(3-hydroxycyclobutyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155869680) has the molecular formula C19H26F3N3O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is (3-hydroxycyclobutyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3-hydroxycyclobutyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155869680
• Molecular Formula: C19H26F3N3O5S
• Molecular Weight: 465.49 g/mol
• Exact Mass: 465.15
• IUPAC Name: (3-hydroxycyclobutyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(C1CC(O)C1)N1CCCC2(COCCN(c3nccs3)C2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H25N3O3S.C2HF3O2/c21-14-8-13(9-14)15(22)19-4-1-2-17(10-19)11-20(5-6-23-12-17)16-18-3-7-24-16;3-2(4,5)1(6)7/h3,7,13-14,21H,1-2,4-6,8-12H2;(H,6,7)
• InChIKey: WQBFCKAYSVNXSM-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.49
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3-hydroxycyclobutyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (3-hydroxycyclobutyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155869680) is (3-hydroxycyclobutyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3-hydroxycyclobutyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3-hydroxycyclobutyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1CC(O)C1)N1CCCC2(COCCN(c3nccs3)C2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of (3-hydroxycyclobutyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is WQBFCKAYSVNXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S.C2HF3O2/c21-14-8-13(9-14)15(22)19-4-1-2-17(10-19)11-20(5-6-23-12-17)16-18-3-7-24-16;3-2(4,5)1(6)7/h3,7,13-14,21H,1-2,4-6,8-12H2;(H,6,7).

What are the key properties of (3-hydroxycyclobutyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone;2,2,2-trifluoroacetic acid?

(3-hydroxycyclobutyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 465.49 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxycyclobutyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).