[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

C23H25N3O4S — CID 55563339

IUPAC[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(C(=O)c2cccs2)CC1)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C23H25N3O4S/c1-17(21(27)26(13-6-12-24)19-7-3-2-4-8-19)30-23(29)18-10-14-25(15-11-18)22(28)20-9-5-16-31-20/h2-5,7-9,16-18H,6,10-11,13-15H2,1H3
InChIKeyPPPXRYVEFRZSFY-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.48
Rot. Bonds7

About [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (PubChem CID 55563339) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
PubChem CID55563339
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(C(=O)c2cccs2)CC1)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C23H25N3O4S/c1-17(21(27)26(13-6-12-24)19-7-3-2-4-8-19)30-23(29)18-10-14-25(15-11-18)22(28)20-9-5-16-31-20/h2-5,7-9,16-18H,6,10-11,13-15H2,1H3
InChIKeyPPPXRYVEFRZSFY-UHFFFAOYSA-N
XLogP3.48
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate with MolForge

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Related Compounds

N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 56572818
(1-morpholin-4-yl-1-oxopropan-2-yl) 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 55379719
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697957
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697628
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697623
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 9307296
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697870
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 99799797
N-(2-cyanoethyl)-4-methyl-N-phenylpiperidine-1-carboxamide
CID 79159548
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835313
1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 760311
[1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 46819320

Frequently Asked Questions

What is the IUPAC name of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (CID 55563339) is [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is CC(OC(=O)C1CCN(C(=O)c2cccs2)CC1)C(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is PPPXRYVEFRZSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-17(21(27)26(13-6-12-24)19-7-3-2-4-8-19)30-23(29)18-10-14-25(15-11-18)22(28)20-9-5-16-31-20/h2-5,7-9,16-18H,6,10-11,13-15H2,1H3.
What are the key properties of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 55563339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).