ethyl 4-[[4-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate

C23H32N4O4S — CID 74224361

IUPACethyl 4-[[4-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2(NC(=O)/C=C/Sc3ccccc3)CCNCC2)CC1
InChIInChI=1S/C23H32N4O4S/c1-2-31-22(30)27-15-8-18(9-16-27)25-21(29)23(11-13-24-14-12-23)26-20(28)10-17-32-19-6-4-3-5-7-19/h3-7,10,17-18,24H,2,8-9,11-16H2,1H3,(H,25,29)(H,26,28)/b17-10+
InChIKeyFXYDKUUKIJCMNV-LICLKQGHSA-N
MW460.60 g/mol
LogP2.27
Rot. Bonds7

About ethyl 4-[[4-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[4-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 74224361) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is ethyl 4-[[4-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
PubChem CID74224361
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Nameethyl 4-[[4-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2(NC(=O)/C=C/Sc3ccccc3)CCNCC2)CC1
InChIInChI=1S/C23H32N4O4S/c1-2-31-22(30)27-15-8-18(9-16-27)25-21(29)23(11-13-24-14-12-23)26-20(28)10-17-32-19-6-4-3-5-7-19/h3-7,10,17-18,24H,2,8-9,11-16H2,1H3,(H,25,29)(H,26,28)/b17-10+
InChIKeyFXYDKUUKIJCMNV-LICLKQGHSA-N
XLogP2.27
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-[[4-[(3-ethoxythiophene-2-carbonyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 23933867
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CID 25038778
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ethyl 4-[[N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111810218
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CID 113216947
ethyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
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ethyl 4-[[1-(2,3-dihydroindole-1-carbonyl)cyclopropanecarbonyl]amino]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate (CID 74224361) is ethyl 4-[[4-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C2(NC(=O)/C=C/Sc3ccccc3)CCNCC2)CC1.
What is the InChIKey of ethyl 4-[[4-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is FXYDKUUKIJCMNV-LICLKQGHSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-2-31-22(30)27-15-8-18(9-16-27)25-21(29)23(11-13-24-14-12-23)26-20(28)10-17-32-19-6-4-3-5-7-19/h3-7,10,17-18,24H,2,8-9,11-16H2,1H3,(H,25,29)(H,26,28)/b17-10+.
What are the key properties of ethyl 4-[[4-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 460.60 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 74224361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).