[1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

C22H24N2O5S — CID 46819320

IUPAC[1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)C2CCN(C(=O)c3cccs3)CC2)c1
InChIInChI=1S/C22H24N2O5S/c1-14(25)17-5-3-6-18(13-17)23-20(26)15(2)29-22(28)16-8-10-24(11-9-16)21(27)19-7-4-12-30-19/h3-7,12-13,15-16H,8-11H2,1-2H3,(H,23,26)
InChIKeyDFZWQEJFPVFACZ-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.37
Rot. Bonds6

About [1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

[1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (PubChem CID 46819320) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is [1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
PubChem CID46819320
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)C2CCN(C(=O)c3cccs3)CC2)c1
InChIInChI=1S/C22H24N2O5S/c1-14(25)17-5-3-6-18(13-17)23-20(26)15(2)29-22(28)16-8-10-24(11-9-16)21(27)19-7-4-12-30-19/h3-7,12-13,15-16H,8-11H2,1-2H3,(H,23,26)
InChIKeyDFZWQEJFPVFACZ-UHFFFAOYSA-N
XLogP3.37
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 9307165
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697870
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717472
[(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
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697957
(1-morpholin-4-yl-1-oxopropan-2-yl) 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 55379719
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932078
(1-anilino-1-oxopropan-2-yl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320775
trans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7776691
1-(thiophene-2-carbonyl)-N-[3-(thiophene-2-carbonylamino)phenyl]piperidine-4-carboxamide
CID 31520919

Frequently Asked Questions

What is the IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (CID 46819320) is [1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for [1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for [1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is CC(=O)c1cccc(NC(=O)C(C)OC(=O)C2CCN(C(=O)c3cccs3)CC2)c1.
What is the InChIKey of [1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is DFZWQEJFPVFACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-14(25)17-5-3-6-18(13-17)23-20(26)15(2)29-22(28)16-8-10-24(11-9-16)21(27)19-7-4-12-30-19/h3-7,12-13,15-16H,8-11H2,1-2H3,(H,23,26).
What are the key properties of [1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
[1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 46819320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).