N,N-dimethyl-2-[8-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid

C20H28F3N3O4S — CID 118742439

IUPACN,N-dimethyl-2-[8-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CCC(=O)N3CC(=O)N(C)C)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-14-4-5-15(24-14)12-20-10-8-18(9-11-20)7-6-16(22)21(18)13-17(23)19(2)3;3-2(4,5)1(6)7/h4-5H,6-13H2,1-3H3;(H,6,7)
InChIKeyXRBQSXRGCRZYFV-UHFFFAOYSA-N
MW463.52 g/mol
LogP2.74
Rot. Bonds4

About N,N-dimethyl-2-[8-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[8-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 118742439) has the molecular formula C20H28F3N3O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is N,N-dimethyl-2-[8-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[8-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID118742439
Molecular FormulaC20H28F3N3O4S
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC NameN,N-dimethyl-2-[8-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CCC(=O)N3CC(=O)N(C)C)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-14-4-5-15(24-14)12-20-10-8-18(9-11-20)7-6-16(22)21(18)13-17(23)19(2)3;3-2(4,5)1(6)7/h4-5H,6-13H2,1-3H3;(H,6,7)
InChIKeyXRBQSXRGCRZYFV-UHFFFAOYSA-N
XLogP2.74
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.74
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-[8-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-[8-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid (CID 118742439) is N,N-dimethyl-2-[8-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[8-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-[8-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC3(CCC(=O)N3CC(=O)N(C)C)CC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[8-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is XRBQSXRGCRZYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.C2HF3O2/c1-14-4-5-15(24-14)12-20-10-8-18(9-11-20)7-6-16(22)21(18)13-17(23)19(2)3;3-2(4,5)1(6)7/h4-5H,6-13H2,1-3H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-[8-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[8-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 463.52 g/mol, XLogP of 2.74, 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-[8-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).