2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methyl-N-(pyrimidin-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C25H31F6N5O6S — CID 155868114

About 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methyl-N-(pyrimidin-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methyl-N-(pyrimidin-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155868114) has the molecular formula C25H31F6N5O6S and a molecular weight of 643.61 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methyl-N-(pyrimidin-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methyl-N-(pyrimidin-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155868114
• Molecular Formula: C25H31F6N5O6S
• Molecular Weight: 643.61 g/mol
• Exact Mass: 643.19
• IUPAC Name: 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methyl-N-(pyrimidin-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(C)c(CN2CC(C(=O)N(C)Cc3ncccn3)C3(CCOCC3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H29N5O2S.2C2HF3O2/c1-15-18(29-16(2)24-15)12-26-11-17(21(14-26)5-9-28-10-6-21)20(27)25(3)13-19-22-7-4-8-23-19;2*3-2(4,5)1(6)7/h4,7-8,17H,5-6,9-14H2,1-3H3;2*(H,6,7)
• InChIKey: OOSKQZMMOZHTOJ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 146.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.61
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methyl-N-(pyrimidin-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methyl-N-(pyrimidin-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155868114) is 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methyl-N-(pyrimidin-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methyl-N-(pyrimidin-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methyl-N-(pyrimidin-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1nc(C)c(CN2CC(C(=O)N(C)Cc3ncccn3)C3(CCOCC3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methyl-N-(pyrimidin-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OOSKQZMMOZHTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S.2C2HF3O2/c1-15-18(29-16(2)24-15)12-26-11-17(21(14-26)5-9-28-10-6-21)20(27)25(3)13-19-22-7-4-8-23-19;2*3-2(4,5)1(6)7/h4,7-8,17H,5-6,9-14H2,1-3H3;2*(H,6,7).

What are the key properties of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methyl-N-(pyrimidin-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methyl-N-(pyrimidin-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 643.61 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methyl-N-(pyrimidin-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155868114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).