S-phenyl 4-[[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]piperidine-1-carbothioate

C27H31NO3S — CID 58481632

IUPACS-phenyl 4-[[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]piperidine-1-carbothioate
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(C(=O)Sc4ccccc4)CC3)C2=O)c(C)c1
InChIInChI=1S/C27H31NO3S/c1-17-13-18(2)24(19(3)14-17)25-23(29)16-21(26(25)30)15-20-9-11-28(12-10-20)27(31)32-22-7-5-4-6-8-22/h4-8,13-14,20-21,25H,9-12,15-16H2,1-3H3
InChIKeyREINIRJMGXDFOC-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.87
Rot. Bonds4

About S-phenyl 4-[[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]piperidine-1-carbothioate

S-phenyl 4-[[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]piperidine-1-carbothioate (PubChem CID 58481632) has the molecular formula C27H31NO3S and a molecular weight of 449.62 g/mol. Its IUPAC name is S-phenyl 4-[[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]piperidine-1-carbothioate.

Molecular Properties

Compound NameS-phenyl 4-[[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]piperidine-1-carbothioate
PubChem CID58481632
Molecular FormulaC27H31NO3S
Molecular Weight449.62 g/mol
Exact Mass449.20
IUPAC NameS-phenyl 4-[[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]piperidine-1-carbothioate
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(C(=O)Sc4ccccc4)CC3)C2=O)c(C)c1
InChIInChI=1S/C27H31NO3S/c1-17-13-18(2)24(19(3)14-17)25-23(29)16-21(26(25)30)15-20-9-11-28(12-10-20)27(31)32-22-7-5-4-6-8-22/h4-8,13-14,20-21,25H,9-12,15-16H2,1-3H3
InChIKeyREINIRJMGXDFOC-UHFFFAOYSA-N
XLogP5.87
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481619
4-[[1-(3-chloro-2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481486
2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium
CID 140707308
4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66684084
N-tert-butyl-2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]acetamide
CID 130362650
4-[(4-methyl-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66683898
4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66683926
6-(1-phenylsulfanylpropan-2-yl)-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
CID 123185010
N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]-5,5-dimethyl-4H-1,2-oxazole-3-carboxamide
CID 130362921
ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 110672480
4-[(3-methylphenyl)methyl]piperidine-1-carboxylic acid
CID 69344046
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119484659

Frequently Asked Questions

What is the IUPAC name of S-phenyl 4-[[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]piperidine-1-carbothioate?
The IUPAC name of S-phenyl 4-[[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]piperidine-1-carbothioate (CID 58481632) is S-phenyl 4-[[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]piperidine-1-carbothioate.
What is the SMILES notation for S-phenyl 4-[[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]piperidine-1-carbothioate?
The canonical SMILES for S-phenyl 4-[[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]piperidine-1-carbothioate is Cc1cc(C)c(C2C(=O)CC(CC3CCN(C(=O)Sc4ccccc4)CC3)C2=O)c(C)c1.
What is the InChIKey of S-phenyl 4-[[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]piperidine-1-carbothioate?
The InChIKey is REINIRJMGXDFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3S/c1-17-13-18(2)24(19(3)14-17)25-23(29)16-21(26(25)30)15-20-9-11-28(12-10-20)27(31)32-22-7-5-4-6-8-22/h4-8,13-14,20-21,25H,9-12,15-16H2,1-3H3.
What are the key properties of S-phenyl 4-[[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]piperidine-1-carbothioate?
S-phenyl 4-[[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]piperidine-1-carbothioate has a molecular weight of 449.62 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 4-[[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]piperidine-1-carbothioate is sourced from PubChem (CID 58481632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).