N,N-dimethyl-2-[(5S,9S)-9-methyl-1-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid

C18H25F3N4O4S — CID 155844579

IUPACN,N-dimethyl-2-[(5S,9S)-9-methyl-1-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN(Cc2nccs2)C[C@]12CCN(CC(=O)N(C)C)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2S.C2HF3O2/c1-12-8-19(9-13-17-5-7-23-13)11-16(12)4-6-20(15(16)22)10-14(21)18(2)3;3-2(4,5)1(6)7/h5,7,12H,4,6,8-11H2,1-3H3;(H,6,7)/t12-,16-;/m1./s1
InChIKeyBQWDPPAUURJHDW-VQZRABBESA-N
MW450.48 g/mol
LogP1.53
Rot. Bonds4

About N,N-dimethyl-2-[(5S,9S)-9-methyl-1-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[(5S,9S)-9-methyl-1-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155844579) has the molecular formula C18H25F3N4O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[(5S,9S)-9-methyl-1-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[(5S,9S)-9-methyl-1-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155844579
Molecular FormulaC18H25F3N4O4S
Molecular Weight450.48 g/mol
Exact Mass450.15
IUPAC NameN,N-dimethyl-2-[(5S,9S)-9-methyl-1-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN(Cc2nccs2)C[C@]12CCN(CC(=O)N(C)C)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2S.C2HF3O2/c1-12-8-19(9-13-17-5-7-23-13)11-16(12)4-6-20(15(16)22)10-14(21)18(2)3;3-2(4,5)1(6)7/h5,7,12H,4,6,8-11H2,1-3H3;(H,6,7)/t12-,16-;/m1./s1
InChIKeyBQWDPPAUURJHDW-VQZRABBESA-N
XLogP1.53
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-2-[(5S,9S)-9-methyl-1-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(5S,9S)-9-methyl-1-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-[(5S,9S)-9-methyl-1-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid (CID 155844579) is N,N-dimethyl-2-[(5S,9S)-9-methyl-1-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[(5S,9S)-9-methyl-1-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-[(5S,9S)-9-methyl-1-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid is C[C@@H]1CN(Cc2nccs2)C[C@]12CCN(CC(=O)N(C)C)C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[(5S,9S)-9-methyl-1-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is BQWDPPAUURJHDW-VQZRABBESA-N. The full InChI is InChI=1S/C16H24N4O2S.C2HF3O2/c1-12-8-19(9-13-17-5-7-23-13)11-16(12)4-6-20(15(16)22)10-14(21)18(2)3;3-2(4,5)1(6)7/h5,7,12H,4,6,8-11H2,1-3H3;(H,6,7)/t12-,16-;/m1./s1.
What are the key properties of N,N-dimethyl-2-[(5S,9S)-9-methyl-1-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[(5S,9S)-9-methyl-1-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.48 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(5S,9S)-9-methyl-1-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).