3-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

C17H24F3N3O4S — CID 155836745

About 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

3-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155836745) has the molecular formula C17H24F3N3O4S and a molecular weight of 423.46 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155836745
• Molecular Formula: C17H24F3N3O4S
• Molecular Weight: 423.46 g/mol
• Exact Mass: 423.14
• IUPAC Name: 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(CN2CC3CC(C(=O)NC(C)C)C(C2)O3)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H23N3O2S.C2HF3O2/c1-9(2)16-15(19)13-4-12-6-18(7-14(13)20-12)5-11-8-21-10(3)17-11;3-2(4,5)1(6)7/h8-9,12-14H,4-7H2,1-3H3,(H,16,19);(H,6,7)
• InChIKey: NBXCACRWWIIKOS-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.46
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155836745) is 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC3CC(C(=O)NC(C)C)C(C2)O3)cs1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is NBXCACRWWIIKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S.C2HF3O2/c1-9(2)16-15(19)13-4-12-6-18(7-14(13)20-12)5-11-8-21-10(3)17-11;3-2(4,5)1(6)7/h8-9,12-14H,4-7H2,1-3H3,(H,16,19);(H,6,7).

What are the key properties of 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?

3-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 423.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).