(5R)-6-acetyl-2-[(5-methylthiophen-2-yl)methyl]-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one

C21H25N3O2S — CID 97373405

IUPAC(5R)-6-acetyl-2-[(5-methylthiophen-2-yl)methyl]-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCC(=O)N1CC(=O)N(c2ccccc2)C[C@]12CCN(Cc1ccc(C)s1)C2
InChIInChI=1S/C21H25N3O2S/c1-16-8-9-19(27-16)12-22-11-10-21(14-22)15-23(18-6-4-3-5-7-18)20(26)13-24(21)17(2)25/h3-9H,10-15H2,1-2H3/t21-/m1/s1
InChIKeyKTNTXKVXEHAHGF-OAQYLSRUSA-N
MW383.52 g/mol
LogP2.90
Rot. Bonds3

About (5R)-6-acetyl-2-[(5-methylthiophen-2-yl)methyl]-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one

(5R)-6-acetyl-2-[(5-methylthiophen-2-yl)methyl]-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one (PubChem CID 97373405) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is (5R)-6-acetyl-2-[(5-methylthiophen-2-yl)methyl]-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name(5R)-6-acetyl-2-[(5-methylthiophen-2-yl)methyl]-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
PubChem CID97373405
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name(5R)-6-acetyl-2-[(5-methylthiophen-2-yl)methyl]-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCC(=O)N1CC(=O)N(c2ccccc2)C[C@]12CCN(Cc1ccc(C)s1)C2
InChIInChI=1S/C21H25N3O2S/c1-16-8-9-19(27-16)12-22-11-10-21(14-22)15-23(18-6-4-3-5-7-18)20(26)13-24(21)17(2)25/h3-9H,10-15H2,1-2H3/t21-/m1/s1
InChIKeyKTNTXKVXEHAHGF-OAQYLSRUSA-N
XLogP2.90
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-acetyl-2-(furan-3-ylmethyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 118743295
(5S)-6-acetyl-9-phenyl-2-(1,3-thiazol-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373401
(5S)-6-acetyl-9-phenyl-2-(pyridin-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97496089
6-acetyl-2-benzyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 134073016
6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 118743303
6-methyl-9-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-2,6,9-triazaspiro[4.5]decan-8-one
CID 131649133
(5R)-6-acetyl-2-[(5-methylfuran-2-yl)methyl]-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373455
(5R)-6-acetyl-9-pyridin-3-yl-2-(pyridin-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373462
6-acetyl-2-(furan-2-ylmethyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131638656
(5S)-6-acetyl-2-(furan-2-ylmethyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97496157
(5R)-6-acetyl-2-(2-methoxyacetyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373436
(5S)-6-acetyl-2-(2-methylfuran-3-carbonyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373416

Frequently Asked Questions

What is the IUPAC name of (5R)-6-acetyl-2-[(5-methylthiophen-2-yl)methyl]-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one?
The IUPAC name of (5R)-6-acetyl-2-[(5-methylthiophen-2-yl)methyl]-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one (CID 97373405) is (5R)-6-acetyl-2-[(5-methylthiophen-2-yl)methyl]-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one.
What is the SMILES notation for (5R)-6-acetyl-2-[(5-methylthiophen-2-yl)methyl]-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one?
The canonical SMILES for (5R)-6-acetyl-2-[(5-methylthiophen-2-yl)methyl]-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one is CC(=O)N1CC(=O)N(c2ccccc2)C[C@]12CCN(Cc1ccc(C)s1)C2.
What is the InChIKey of (5R)-6-acetyl-2-[(5-methylthiophen-2-yl)methyl]-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one?
The InChIKey is KTNTXKVXEHAHGF-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-16-8-9-19(27-16)12-22-11-10-21(14-22)15-23(18-6-4-3-5-7-18)20(26)13-24(21)17(2)25/h3-9H,10-15H2,1-2H3/t21-/m1/s1.
What are the key properties of (5R)-6-acetyl-2-[(5-methylthiophen-2-yl)methyl]-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one?
(5R)-6-acetyl-2-[(5-methylthiophen-2-yl)methyl]-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one has a molecular weight of 383.52 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-acetyl-2-[(5-methylthiophen-2-yl)methyl]-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one is sourced from PubChem (CID 97373405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).