N-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C21H25F6N5O5S — CID 155834366

About N-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834366) has the molecular formula C21H25F6N5O5S and a molecular weight of 573.52 g/mol. Its IUPAC name is N-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155834366
• Molecular Formula: C21H25F6N5O5S
• Molecular Weight: 573.52 g/mol
• Exact Mass: 573.15
• IUPAC Name: N-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC[C@H]2CCC[C@]3(CCN(Cc4nccs4)C3)O2)nc1
• InChI: InChI=1S/C17H23N5OS.2C2HF3O2/c1-3-14(11-21-16-19-6-2-7-20-16)23-17(4-1)5-9-22(13-17)12-15-18-8-10-24-15;2*3-2(4,5)1(6)7/h2,6-8,10,14H,1,3-5,9,11-13H2,(H,19,20,21);2*(H,6,7)/t14-,17-;;/m1../s1
• InChIKey: YWTJXRQVGMSTLZ-LVVRIOTCSA-N
• XLogP: 3.83
• TPSA: 137.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155834366) is N-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC[C@H]2CCC[C@]3(CCN(Cc4nccs4)C3)O2)nc1.

What is the InChIKey of N-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YWTJXRQVGMSTLZ-LVVRIOTCSA-N. The full InChI is InChI=1S/C17H23N5OS.2C2HF3O2/c1-3-14(11-21-16-19-6-2-7-20-16)23-17(4-1)5-9-22(13-17)12-15-18-8-10-24-15;2*3-2(4,5)1(6)7/h2,6-8,10,14H,1,3-5,9,11-13H2,(H,19,20,21);2*(H,6,7)/t14-,17-;;/m1../s1.

What are the key properties of N-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

N-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.52 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).