ethyl 4-[[4-[[2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate

C22H33N5O5S — CID 74228365

IUPACethyl 4-[[4-[[2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2(NC(=O)CO/N=C(/C)c3cccs3)CCNCC2)CC1
InChIInChI=1S/C22H33N5O5S/c1-3-31-21(30)27-12-6-17(7-13-27)24-20(29)22(8-10-23-11-9-22)25-19(28)15-32-26-16(2)18-5-4-14-33-18/h4-5,14,17,23H,3,6-13,15H2,1-2H3,(H,24,29)(H,25,28)/b26-16-
InChIKeyNOLFIIBZKGXZEV-QQXSKIMKSA-N
MW479.60 g/mol
LogP1.46
Rot. Bonds8

About ethyl 4-[[4-[[2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[4-[[2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 74228365) has the molecular formula C22H33N5O5S and a molecular weight of 479.60 g/mol. Its IUPAC name is ethyl 4-[[4-[[2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[[2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
PubChem CID74228365
Molecular FormulaC22H33N5O5S
Molecular Weight479.60 g/mol
Exact Mass479.22
IUPAC Nameethyl 4-[[4-[[2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2(NC(=O)CO/N=C(/C)c3cccs3)CCNCC2)CC1
InChIInChI=1S/C22H33N5O5S/c1-3-31-21(30)27-12-6-17(7-13-27)24-20(29)22(8-10-23-11-9-22)25-19(28)15-32-26-16(2)18-5-4-14-33-18/h4-5,14,17,23H,3,6-13,15H2,1-2H3,(H,24,29)(H,25,28)/b26-16-
InChIKeyNOLFIIBZKGXZEV-QQXSKIMKSA-N
XLogP1.46
TPSA121.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[[4-[[2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[4-[(3-ethoxythiophene-2-carbonyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 23933867
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CID 23995542
ethyl 4-[[4-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 74224361
ethyl 4-[[4-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 23938498
ethyl 4-[[4-[(2-methoxy-4-methylsulfanylbenzoyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 3734245
ethyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate
CID 115285967
ethyl 4-[[4-[(2-nitrophenyl)methylsulfonylamino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 25038778
ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111026488
ethyl 4-(1-thiophen-2-ylpropan-2-ylamino)piperidine-1-carboxylate
CID 43783023
ethyl 4-[[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111820078
ethyl 2-[[4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate
CID 3470991
ethyl 4-[[N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111823829

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[[2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate (CID 74228365) is ethyl 4-[[4-[[2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[[2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[[2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C2(NC(=O)CO/N=C(/C)c3cccs3)CCNCC2)CC1.
What is the InChIKey of ethyl 4-[[4-[[2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is NOLFIIBZKGXZEV-QQXSKIMKSA-N. The full InChI is InChI=1S/C22H33N5O5S/c1-3-31-21(30)27-12-6-17(7-13-27)24-20(29)22(8-10-23-11-9-22)25-19(28)15-32-26-16(2)18-5-4-14-33-18/h4-5,14,17,23H,3,6-13,15H2,1-2H3,(H,24,29)(H,25,28)/b26-16-.
What are the key properties of ethyl 4-[[4-[[2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-[[2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 479.60 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[[2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 74228365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).