ethyl 2-[2-[[2-(4-benzylpiperidine-1-carbothioyl)sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate

C28H31N3O3S3 — CID 504150

IUPACethyl 2-[2-[[2-(4-benzylpiperidine-1-carbothioyl)sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(SC(=S)N2CCC(Cc3ccccc3)CC2)c2ccccc2)n1
InChIInChI=1S/C28H31N3O3S3/c1-2-34-24(32)18-23-19-36-27(29-23)30-26(33)25(22-11-7-4-8-12-22)37-28(35)31-15-13-21(14-16-31)17-20-9-5-3-6-10-20/h3-12,19,21,25H,2,13-18H2,1H3,(H,29,30,33)
InChIKeyHEFUNAAFYVVUMY-UHFFFAOYSA-N
MW553.78 g/mol
LogP5.90
Rot. Bonds9

About ethyl 2-[2-[[2-(4-benzylpiperidine-1-carbothioyl)sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-(4-benzylpiperidine-1-carbothioyl)sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 504150) has the molecular formula C28H31N3O3S3 and a molecular weight of 553.78 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(4-benzylpiperidine-1-carbothioyl)sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(4-benzylpiperidine-1-carbothioyl)sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID504150
Molecular FormulaC28H31N3O3S3
Molecular Weight553.78 g/mol
Exact Mass553.15
IUPAC Nameethyl 2-[2-[[2-(4-benzylpiperidine-1-carbothioyl)sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(SC(=S)N2CCC(Cc3ccccc3)CC2)c2ccccc2)n1
InChIInChI=1S/C28H31N3O3S3/c1-2-34-24(32)18-23-19-36-27(29-23)30-26(33)25(22-11-7-4-8-12-22)37-28(35)31-15-13-21(14-16-31)17-20-9-5-3-6-10-20/h3-12,19,21,25H,2,13-18H2,1H3,(H,29,30,33)
InChIKeyHEFUNAAFYVVUMY-UHFFFAOYSA-N
XLogP5.90
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.78
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[[2-(4-benzylpiperidine-1-carbothioyl)sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 22198118
N-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 41228041
ethyl 2-[2-(2-benzylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate
CID 23886497
ethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 86584138
ethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18912468
ethyl 2-[2-(2-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate
CID 23801603
ethyl 2-[2-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19299228
4-benzyl-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 86986848
ethyl 2-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 3145095
ethyl 2-[2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 71829861
ethyl 2-[2-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18913116
ethyl 2-[2-(2-phenoxybutanoylamino)-1,3-thiazol-4-yl]acetate
CID 2948076

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(4-benzylpiperidine-1-carbothioyl)sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(4-benzylpiperidine-1-carbothioyl)sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 504150) is ethyl 2-[2-[[2-(4-benzylpiperidine-1-carbothioyl)sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(4-benzylpiperidine-1-carbothioyl)sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(4-benzylpiperidine-1-carbothioyl)sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(SC(=S)N2CCC(Cc3ccccc3)CC2)c2ccccc2)n1.
What is the InChIKey of ethyl 2-[2-[[2-(4-benzylpiperidine-1-carbothioyl)sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is HEFUNAAFYVVUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S3/c1-2-34-24(32)18-23-19-36-27(29-23)30-26(33)25(22-11-7-4-8-12-22)37-28(35)31-15-13-21(14-16-31)17-20-9-5-3-6-10-20/h3-12,19,21,25H,2,13-18H2,1H3,(H,29,30,33).
What are the key properties of ethyl 2-[2-[[2-(4-benzylpiperidine-1-carbothioyl)sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-(4-benzylpiperidine-1-carbothioyl)sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 553.78 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(4-benzylpiperidine-1-carbothioyl)sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 504150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).