N,N-dimethyl-2-[[(3S,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid

C18H26F3N3O5S — CID 155841051

IUPACN,N-dimethyl-2-[[(3S,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CC[C@]2(C[C@H](OCC(=O)N(C)C)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-12-14(23-11-17-12)7-19-5-4-16(10-19)6-13(8-22-16)21-9-15(20)18(2)3;3-2(4,5)1(6)7/h11,13H,4-10H2,1-3H3;(H,6,7)/t13-,16-;/m0./s1
InChIKeyZXIQTOSRDSDDPY-LINSIKMZSA-N
MW453.48 g/mol
LogP1.92
Rot. Bonds5

About N,N-dimethyl-2-[[(3S,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[[(3S,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155841051) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(3S,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(3S,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155841051
Molecular FormulaC18H26F3N3O5S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC NameN,N-dimethyl-2-[[(3S,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CC[C@]2(C[C@H](OCC(=O)N(C)C)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-12-14(23-11-17-12)7-19-5-4-16(10-19)6-13(8-22-16)21-9-15(20)18(2)3;3-2(4,5)1(6)7/h11,13H,4-10H2,1-3H3;(H,6,7)/t13-,16-;/m0./s1
InChIKeyZXIQTOSRDSDDPY-LINSIKMZSA-N
XLogP1.92
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(3S,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-[[(3S,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid (CID 155841051) is N,N-dimethyl-2-[[(3S,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[[(3S,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-[[(3S,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1CC[C@]2(C[C@H](OCC(=O)N(C)C)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[[(3S,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZXIQTOSRDSDDPY-LINSIKMZSA-N. The full InChI is InChI=1S/C16H25N3O3S.C2HF3O2/c1-12-14(23-11-17-12)7-19-5-4-16(10-19)6-13(8-22-16)21-9-15(20)18(2)3;3-2(4,5)1(6)7/h11,13H,4-10H2,1-3H3;(H,6,7)/t13-,16-;/m0./s1.
What are the key properties of N,N-dimethyl-2-[[(3S,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[[(3S,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 453.48 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(3S,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).