1-methyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C18H25F3N2O3S — CID 118744738

IUPAC1-methyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCCC3(CCCC(=O)N3C)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2OS.C2HF3O2/c1-13-6-7-14(20-13)11-18-10-4-9-16(12-18)8-3-5-15(19)17(16)2;3-2(4,5)1(6)7/h6-7H,3-5,8-12H2,1-2H3;(H,6,7)
InChIKeyBRPLYGOWRZILAW-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.67
Rot. Bonds2

About 1-methyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

1-methyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118744738) has the molecular formula C18H25F3N2O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-methyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118744738
Molecular FormulaC18H25F3N2O3S
Molecular Weight406.47 g/mol
Exact Mass406.15
IUPAC Name1-methyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCCC3(CCCC(=O)N3C)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2OS.C2HF3O2/c1-13-6-7-14(20-13)11-18-10-4-9-16(12-18)8-3-5-15(19)17(16)2;3-2(4,5)1(6)7/h6-7H,3-5,8-12H2,1-2H3;(H,6,7)
InChIKeyBRPLYGOWRZILAW-UHFFFAOYSA-N
XLogP3.67
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 118744738) is 1-methyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCCC3(CCCC(=O)N3C)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is BRPLYGOWRZILAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS.C2HF3O2/c1-13-6-7-14(20-13)11-18-10-4-9-16(12-18)8-3-5-15(19)17(16)2;3-2(4,5)1(6)7/h6-7H,3-5,8-12H2,1-2H3;(H,6,7).
What are the key properties of 1-methyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
1-methyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 406.47 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).