[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate

C22H26N2O4S — CID 7781384

IUPAC[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESC[C@@H](OC(=O)CCC(=O)c1cccs1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H26N2O4S/c1-16(28-21(26)12-11-19(25)20-6-5-15-29-20)22(27)23-17-7-9-18(10-8-17)24-13-3-2-4-14-24/h5-10,15-16H,2-4,11-14H2,1H3,(H,23,27)/t16-/m1/s1
InChIKeyWECIYZZJXQQJMB-MRXNPFEDSA-N
MW414.53 g/mol
LogP4.27
Rot. Bonds8

About [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate

[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 7781384) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID7781384
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESC[C@@H](OC(=O)CCC(=O)c1cccs1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H26N2O4S/c1-16(28-21(26)12-11-19(25)20-6-5-15-29-20)22(27)23-17-7-9-18(10-8-17)24-13-3-2-4-14-24/h5-10,15-16H,2-4,11-14H2,1H3,(H,23,27)/t16-/m1/s1
InChIKeyWECIYZZJXQQJMB-MRXNPFEDSA-N
XLogP4.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799576
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799888
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 41296919
[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxyacetate
CID 18286188
[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 42899701
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8783760
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949863
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7649771
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4541464
[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 129419234
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7485340
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate
CID 8612340

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate (CID 7781384) is [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate is C[C@@H](OC(=O)CCC(=O)c1cccs1)C(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is WECIYZZJXQQJMB-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-16(28-21(26)12-11-19(25)20-6-5-15-29-20)22(27)23-17-7-9-18(10-8-17)24-13-3-2-4-14-24/h5-10,15-16H,2-4,11-14H2,1H3,(H,23,27)/t16-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 414.53 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7781384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).