N,N-dimethyl-2-[1-oxo-9-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid

C19H26F3N3O4S — CID 118745032

IUPACN,N-dimethyl-2-[1-oxo-9-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCC2(CCCN(Cc3cccs3)C2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c1-18(2)15(21)12-20-9-7-17(16(20)22)6-4-8-19(13-17)11-14-5-3-10-23-14;3-2(4,5)1(6)7/h3,5,10H,4,6-9,11-13H2,1-2H3;(H,6,7)
InChIKeySGUMORDYHYUWRV-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.28
Rot. Bonds4

About N,N-dimethyl-2-[1-oxo-9-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[1-oxo-9-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 118745032) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[1-oxo-9-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[1-oxo-9-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID118745032
Molecular FormulaC19H26F3N3O4S
Molecular Weight449.50 g/mol
Exact Mass449.16
IUPAC NameN,N-dimethyl-2-[1-oxo-9-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCC2(CCCN(Cc3cccs3)C2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c1-18(2)15(21)12-20-9-7-17(16(20)22)6-4-8-19(13-17)11-14-5-3-10-23-14;3-2(4,5)1(6)7/h3,5,10H,4,6-9,11-13H2,1-2H3;(H,6,7)
InChIKeySGUMORDYHYUWRV-UHFFFAOYSA-N
XLogP2.28
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[1-oxo-9-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-[1-oxo-9-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid (CID 118745032) is N,N-dimethyl-2-[1-oxo-9-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[1-oxo-9-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-[1-oxo-9-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CN1CCC2(CCCN(Cc3cccs3)C2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[1-oxo-9-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is SGUMORDYHYUWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S.C2HF3O2/c1-18(2)15(21)12-20-9-7-17(16(20)22)6-4-8-19(13-17)11-14-5-3-10-23-14;3-2(4,5)1(6)7/h3,5,10H,4,6-9,11-13H2,1-2H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-[1-oxo-9-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[1-oxo-9-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 449.50 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[1-oxo-9-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).