6-methyl-2-(3-phenylpropanoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one

C21H25N3O2S — CID 131652304

IUPAC6-methyl-2-(3-phenylpropanoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCN1CC(=O)N(c2ccsc2)CC12CCN(C(=O)CCc1ccccc1)C2
InChIInChI=1S/C21H25N3O2S/c1-22-13-20(26)24(18-9-12-27-14-18)16-21(22)10-11-23(15-21)19(25)8-7-17-5-3-2-4-6-17/h2-6,9,12,14H,7-8,10-11,13,15-16H2,1H3
InChIKeyUQCSXKLCLCTRBF-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.63
Rot. Bonds4

About 6-methyl-2-(3-phenylpropanoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one

6-methyl-2-(3-phenylpropanoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one (PubChem CID 131652304) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 6-methyl-2-(3-phenylpropanoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name6-methyl-2-(3-phenylpropanoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
PubChem CID131652304
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name6-methyl-2-(3-phenylpropanoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCN1CC(=O)N(c2ccsc2)CC12CCN(C(=O)CCc1ccccc1)C2
InChIInChI=1S/C21H25N3O2S/c1-22-13-20(26)24(18-9-12-27-14-18)16-21(22)10-11-23(15-21)19(25)8-7-17-5-3-2-4-6-17/h2-6,9,12,14H,7-8,10-11,13,15-16H2,1H3
InChIKeyUQCSXKLCLCTRBF-UHFFFAOYSA-N
XLogP2.63
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyclopentylacetyl)-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118745341
2-(cyclopentanecarbonyl)-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131662037
N-(2-fluorophenyl)-6-methyl-8-oxo-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decane-2-carboxamide
CID 131650297
6-methyl-2-(pyrrolidine-1-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118745326
6-methyl-2-(thiophene-2-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155843942
6-methyl-8-oxo-N-propan-2-yl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118745525
2-benzoyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131638275
6-methyl-2-methylsulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118744259
2-(2-fluorophenyl)sulfonyl-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155841712
6-methyl-2-(pyridin-3-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 171695241
6-methyl-2-(2-methylpropylsulfonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 118743760
6-methyl-2-(pyridin-2-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 171685957

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(3-phenylpropanoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one?
The IUPAC name of 6-methyl-2-(3-phenylpropanoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one (CID 131652304) is 6-methyl-2-(3-phenylpropanoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one.
What is the SMILES notation for 6-methyl-2-(3-phenylpropanoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one?
The canonical SMILES for 6-methyl-2-(3-phenylpropanoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one is CN1CC(=O)N(c2ccsc2)CC12CCN(C(=O)CCc1ccccc1)C2.
What is the InChIKey of 6-methyl-2-(3-phenylpropanoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one?
The InChIKey is UQCSXKLCLCTRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-22-13-20(26)24(18-9-12-27-14-18)16-21(22)10-11-23(15-21)19(25)8-7-17-5-3-2-4-6-17/h2-6,9,12,14H,7-8,10-11,13,15-16H2,1H3.
What are the key properties of 6-methyl-2-(3-phenylpropanoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one?
6-methyl-2-(3-phenylpropanoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one has a molecular weight of 383.52 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-phenylpropanoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one is sourced from PubChem (CID 131652304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).