1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C23H27F3N2O3S — CID 155829525

IUPAC1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2C(=O)CCC23CCN(Cc2cccs2)CC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2OS.C2HF3O2/c1-17-4-2-5-18(14-17)15-23-20(24)7-8-21(23)9-11-22(12-10-21)16-19-6-3-13-25-19;3-2(4,5)1(6)7/h2-6,13-14H,7-12,15-16H2,1H3;(H,6,7)
InChIKeyDVQJOCQEIPCXBX-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.85
Rot. Bonds4

About 1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155829525) has the molecular formula C23H27F3N2O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155829525
Molecular FormulaC23H27F3N2O3S
Molecular Weight468.54 g/mol
Exact Mass468.17
IUPAC Name1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2C(=O)CCC23CCN(Cc2cccs2)CC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2OS.C2HF3O2/c1-17-4-2-5-18(14-17)15-23-20(24)7-8-21(23)9-11-22(12-10-21)16-19-6-3-13-25-19;3-2(4,5)1(6)7/h2-6,13-14H,7-12,15-16H2,1H3;(H,6,7)
InChIKeyDVQJOCQEIPCXBX-UHFFFAOYSA-N
XLogP4.85
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155825671
2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155824896
4-[(3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
CID 29150928
1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155862188
1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155852550
8-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155848726
1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829263
8-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155838684
(5R)-2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373826
4-phenyl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744188
9-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155864716
2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155841350

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155829525) is 1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is Cc1cccc(CN2C(=O)CCC23CCN(Cc2cccs2)CC3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is DVQJOCQEIPCXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS.C2HF3O2/c1-17-4-2-5-18(14-17)15-23-20(24)7-8-21(23)9-11-22(12-10-21)16-19-6-3-13-25-19;3-2(4,5)1(6)7/h2-6,13-14H,7-12,15-16H2,1H3;(H,6,7).
What are the key properties of 1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 468.54 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).