3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one

C21H28N2O2S — CID 3970730

IUPAC3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC2(CC1)SCCN2C(=O)C=Cc1ccccc1
InChIInChI=1S/C21H28N2O2S/c1-17(2)16-20(25)22-12-10-21(11-13-22)23(14-15-26-21)19(24)9-8-18-6-4-3-5-7-18/h3-9,17H,10-16H2,1-2H3
InChIKeySUJKIGKPPGFUQT-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.64
Rot. Bonds4

About 3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one

3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one (PubChem CID 3970730) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
PubChem CID3970730
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC2(CC1)SCCN2C(=O)C=Cc1ccccc1
InChIInChI=1S/C21H28N2O2S/c1-17(2)16-20(25)22-12-10-21(11-13-22)23(14-15-26-21)19(24)9-8-18-6-4-3-5-7-18/h3-9,17H,10-16H2,1-2H3
InChIKeySUJKIGKPPGFUQT-UHFFFAOYSA-N
XLogP3.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
CID 6187833
(E)-1-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylprop-2-en-1-one
CID 42664798
N-(2,6-dichlorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3916921
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-en-1-one
CID 4031387
N-(2,4-difluorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3981128
3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 811452
2-methyl-1-[8-(2-phenylethenylsulfonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one
CID 3992964
1-[8-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-methylbutan-1-one
CID 811451
N-ethyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 811478
N-tert-butyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 811479
1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one
CID 85352934
1-[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 3315052

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one (CID 3970730) is 3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one is CC(C)CC(=O)N1CCC2(CC1)SCCN2C(=O)C=Cc1ccccc1.
What is the InChIKey of 3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one?
The InChIKey is SUJKIGKPPGFUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-17(2)16-20(25)22-12-10-21(11-13-22)23(14-15-26-21)19(24)9-8-18-6-4-3-5-7-18/h3-9,17H,10-16H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one?
3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one has a molecular weight of 372.53 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one is sourced from PubChem (CID 3970730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).