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

C20H28F6N4O6S — CID 155833359

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

N-[2-(dimethylamino)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833359) has the molecular formula C20H28F6N4O6S and a molecular weight of 566.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155833359
• Molecular Formula: C20H28F6N4O6S
• Molecular Weight: 566.52 g/mol
• Exact Mass: 566.16
• IUPAC Name: N-[2-(dimethylamino)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2CC3CC(C(=O)NCCN(C)C)C(C2)O3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H26N4O2S.2C2HF3O2/c1-11-18-12(10-23-11)7-20-8-13-6-14(15(9-20)22-13)16(21)17-4-5-19(2)3;2*3-2(4,5)1(6)7/h10,13-15H,4-9H2,1-3H3,(H,17,21);2*(H,6,7)
• InChIKey: ZIVUNVDZWXMROT-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 132.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.52
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155833359) is N-[2-(dimethylamino)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

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

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

The InChIKey is ZIVUNVDZWXMROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S.2C2HF3O2/c1-11-18-12(10-23-11)7-20-8-13-6-14(15(9-20)22-13)16(21)17-4-5-19(2)3;2*3-2(4,5)1(6)7/h10,13-15H,4-9H2,1-3H3,(H,17,21);2*(H,6,7).

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

N-[2-(dimethylamino)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 566.52 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).