2-methoxy-N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid

C19H28F3N3O5S — CID 155845695

IUPAC2-methoxy-N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)NC[C@H]1CCC[C@]2(CCN(Cc3scnc3C)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3S.C2HF3O2/c1-13-15(24-12-19-13)9-20-7-6-17(11-20)5-3-4-14(23-17)8-18-16(21)10-22-2;3-2(4,5)1(6)7/h12,14H,3-11H2,1-2H3,(H,18,21);(H,6,7)/t14-,17-;/m1./s1
InChIKeyAEAHHEOOBCNOLH-SATBOSKTSA-N
MW467.51 g/mol
LogP2.36
Rot. Bonds6

About 2-methoxy-N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid

2-methoxy-N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155845695) has the molecular formula C19H28F3N3O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is 2-methoxy-N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155845695
Molecular FormulaC19H28F3N3O5S
Molecular Weight467.51 g/mol
Exact Mass467.17
IUPAC Name2-methoxy-N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)NC[C@H]1CCC[C@]2(CCN(Cc3scnc3C)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3S.C2HF3O2/c1-13-15(24-12-19-13)9-20-7-6-17(11-20)5-3-4-14(23-17)8-18-16(21)10-22-2;3-2(4,5)1(6)7/h12,14H,3-11H2,1-2H3,(H,18,21);(H,6,7)/t14-,17-;/m1./s1
InChIKeyAEAHHEOOBCNOLH-SATBOSKTSA-N
XLogP2.36
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid (CID 155845695) is 2-methoxy-N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid is COCC(=O)NC[C@H]1CCC[C@]2(CCN(Cc3scnc3C)C2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is AEAHHEOOBCNOLH-SATBOSKTSA-N. The full InChI is InChI=1S/C17H27N3O3S.C2HF3O2/c1-13-15(24-12-19-13)9-20-7-6-17(11-20)5-3-4-14(23-17)8-18-16(21)10-22-2;3-2(4,5)1(6)7/h12,14H,3-11H2,1-2H3,(H,18,21);(H,6,7)/t14-,17-;/m1./s1.
What are the key properties of 2-methoxy-N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
2-methoxy-N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 467.51 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).