benzyl 4-(4-methoxyphenyl)sulfanyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate

C26H34N2O5S — CID 139746790

IUPACbenzyl 4-(4-methoxyphenyl)sulfanyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCOc1ccc(SC2(CC(=O)NOC(C)(C)C)CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C26H34N2O5S/c1-25(2,3)33-27-23(29)18-26(34-22-12-10-21(31-4)11-13-22)14-16-28(17-15-26)24(30)32-19-20-8-6-5-7-9-20/h5-13H,14-19H2,1-4H3,(H,27,29)
InChIKeyPJGOTXKZHGSKBB-UHFFFAOYSA-N
MW486.63 g/mol
LogP5.20
Rot. Bonds8

About benzyl 4-(4-methoxyphenyl)sulfanyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate

benzyl 4-(4-methoxyphenyl)sulfanyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 139746790) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is benzyl 4-(4-methoxyphenyl)sulfanyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-methoxyphenyl)sulfanyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID139746790
Molecular FormulaC26H34N2O5S
Molecular Weight486.63 g/mol
Exact Mass486.22
IUPAC Namebenzyl 4-(4-methoxyphenyl)sulfanyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCOc1ccc(SC2(CC(=O)NOC(C)(C)C)CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C26H34N2O5S/c1-25(2,3)33-27-23(29)18-26(34-22-12-10-21(31-4)11-13-22)14-16-28(17-15-26)24(30)32-19-20-8-6-5-7-9-20/h5-13H,14-19H2,1-4H3,(H,27,29)
InChIKeyPJGOTXKZHGSKBB-UHFFFAOYSA-N
XLogP5.20
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl 4-(4-methoxyphenyl)sulfanyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate
CID 139746782
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
tert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate
CID 20664727
benzyl 3-(4-methoxyphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 101123268
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
3-O-benzyl 9-O-tert-butyl 5-(aminomethyl)-3,9-diazaspiro[5.5]undecane-3,9-dicarboxylate
CID 71305297
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 87392921
benzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 54223724

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-methoxyphenyl)sulfanyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(4-methoxyphenyl)sulfanyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate (CID 139746790) is benzyl 4-(4-methoxyphenyl)sulfanyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(4-methoxyphenyl)sulfanyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(4-methoxyphenyl)sulfanyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate is COc1ccc(SC2(CC(=O)NOC(C)(C)C)CCN(C(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl 4-(4-methoxyphenyl)sulfanyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is PJGOTXKZHGSKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-25(2,3)33-27-23(29)18-26(34-22-12-10-21(31-4)11-13-22)14-16-28(17-15-26)24(30)32-19-20-8-6-5-7-9-20/h5-13H,14-19H2,1-4H3,(H,27,29).
What are the key properties of benzyl 4-(4-methoxyphenyl)sulfanyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate?
benzyl 4-(4-methoxyphenyl)sulfanyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 486.63 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-methoxyphenyl)sulfanyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 139746790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).