N,N-dimethyl-2-[[(3S,5S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid

C19H28F3N3O5S — CID 155854254

IUPACN,N-dimethyl-2-[[(3S,5S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CCC[C@]2(C[C@H](OCC(=O)N(C)C)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3S.C2HF3O2/c1-13-15(24-12-18-13)8-20-6-4-5-17(11-20)7-14(9-23-17)22-10-16(21)19(2)3;3-2(4,5)1(6)7/h12,14H,4-11H2,1-3H3;(H,6,7)/t14-,17-;/m0./s1
InChIKeyHIBONQIEYCMNKK-RVXRQPKJSA-N
MW467.51 g/mol
LogP2.31
Rot. Bonds5

About N,N-dimethyl-2-[[(3S,5S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[[(3S,5S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155854254) has the molecular formula C19H28F3N3O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(3S,5S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(3S,5S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155854254
Molecular FormulaC19H28F3N3O5S
Molecular Weight467.51 g/mol
Exact Mass467.17
IUPAC NameN,N-dimethyl-2-[[(3S,5S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CCC[C@]2(C[C@H](OCC(=O)N(C)C)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3S.C2HF3O2/c1-13-15(24-12-18-13)8-20-6-4-5-17(11-20)7-14(9-23-17)22-10-16(21)19(2)3;3-2(4,5)1(6)7/h12,14H,4-11H2,1-3H3;(H,6,7)/t14-,17-;/m0./s1
InChIKeyHIBONQIEYCMNKK-RVXRQPKJSA-N
XLogP2.31
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 52.31
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)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-[[(3S,5S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid (CID 155854254) is N,N-dimethyl-2-[[(3S,5S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[[(3S,5S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-[[(3S,5S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1CCC[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)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HIBONQIEYCMNKK-RVXRQPKJSA-N. The full InChI is InChI=1S/C17H27N3O3S.C2HF3O2/c1-13-15(24-12-18-13)8-20-6-4-5-17(11-20)7-14(9-23-17)22-10-16(21)19(2)3;3-2(4,5)1(6)7/h12,14H,4-11H2,1-3H3;(H,6,7)/t14-,17-;/m0./s1.
What are the key properties of N,N-dimethyl-2-[[(3S,5S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[[(3S,5S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 467.51 g/mol, XLogP of 2.31, 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)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).