2-methyl-N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]propanamide;2,2,2-trifluoroacetic acid

C18H26F3N3O4S — CID 155832111

IUPAC2-methyl-N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)NCC1CCC2(CN(Cc3nccs3)C2)OC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2S.C2HF3O2/c1-12(2)15(20)18-7-13-3-4-16(21-9-13)10-19(11-16)8-14-17-5-6-22-14;3-2(4,5)1(6)7/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,18,20);(H,6,7)
InChIKeyDTWAEVJBDLMGDC-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.53
Rot. Bonds5

About 2-methyl-N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]propanamide;2,2,2-trifluoroacetic acid

2-methyl-N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155832111) has the molecular formula C18H26F3N3O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-methyl-N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID155832111
Molecular FormulaC18H26F3N3O4S
Molecular Weight437.48 g/mol
Exact Mass437.16
IUPAC Name2-methyl-N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)NCC1CCC2(CN(Cc3nccs3)C2)OC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2S.C2HF3O2/c1-12(2)15(20)18-7-13-3-4-16(21-9-13)10-19(11-16)8-14-17-5-6-22-14;3-2(4,5)1(6)7/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,18,20);(H,6,7)
InChIKeyDTWAEVJBDLMGDC-UHFFFAOYSA-N
XLogP2.53
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]propanamide;2,2,2-trifluoroacetic acid (CID 155832111) is 2-methyl-N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]propanamide;2,2,2-trifluoroacetic acid is CC(C)C(=O)NCC1CCC2(CN(Cc3nccs3)C2)OC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is DTWAEVJBDLMGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S.C2HF3O2/c1-12(2)15(20)18-7-13-3-4-16(21-9-13)10-19(11-16)8-14-17-5-6-22-14;3-2(4,5)1(6)7/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,18,20);(H,6,7).
What are the key properties of 2-methyl-N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]propanamide;2,2,2-trifluoroacetic acid?
2-methyl-N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 437.48 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).