ethyl (3S)-3-phenyl-3-[1-[4-(thiophene-2-carbonylamino)benzoyl]piperidin-4-yl]propanoate

C28H30N2O4S — CID 51957765

IUPACethyl (3S)-3-phenyl-3-[1-[4-(thiophene-2-carbonylamino)benzoyl]piperidin-4-yl]propanoate
SMILESCCOC(=O)C[C@H](c1ccccc1)C1CCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1
InChIInChI=1S/C28H30N2O4S/c1-2-34-26(31)19-24(20-7-4-3-5-8-20)21-14-16-30(17-15-21)28(33)22-10-12-23(13-11-22)29-27(32)25-9-6-18-35-25/h3-13,18,21,24H,2,14-17,19H2,1H3,(H,29,32)/t24-/m1/s1
InChIKeyZMWGNBYFMPKTRI-XMMPIXPASA-N
MW490.63 g/mol
LogP5.59
Rot. Bonds8

About ethyl (3S)-3-phenyl-3-[1-[4-(thiophene-2-carbonylamino)benzoyl]piperidin-4-yl]propanoate

ethyl (3S)-3-phenyl-3-[1-[4-(thiophene-2-carbonylamino)benzoyl]piperidin-4-yl]propanoate (PubChem CID 51957765) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is ethyl (3S)-3-phenyl-3-[1-[4-(thiophene-2-carbonylamino)benzoyl]piperidin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-phenyl-3-[1-[4-(thiophene-2-carbonylamino)benzoyl]piperidin-4-yl]propanoate
PubChem CID51957765
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Nameethyl (3S)-3-phenyl-3-[1-[4-(thiophene-2-carbonylamino)benzoyl]piperidin-4-yl]propanoate
SMILESCCOC(=O)C[C@H](c1ccccc1)C1CCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1
InChIInChI=1S/C28H30N2O4S/c1-2-34-26(31)19-24(20-7-4-3-5-8-20)21-14-16-30(17-15-21)28(33)22-10-12-23(13-11-22)29-27(32)25-9-6-18-35-25/h3-13,18,21,24H,2,14-17,19H2,1H3,(H,29,32)/t24-/m1/s1
InChIKeyZMWGNBYFMPKTRI-XMMPIXPASA-N
XLogP5.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 761867
N-[4-(morpholine-4-carbonyl)phenyl]thiophene-2-carboxamide
CID 653867
ethyl 2-[1-(thiophene-2-carbonyl)piperidin-4-yl]acetate
CID 10588916
N-[4-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 78801385
N-[4-(5-bromo-4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 100652972
ethyl (3S)-3-cyclohexyl-3-phenylpropanoate
CID 125468052
N-[3-[4-(ethylaminomethyl)piperidine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 119647658
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 93197087
N-[4-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]acetamide
CID 134023910
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 18130717
N-[(1R)-2-(diethylamino)-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 93199190
diethyl 5-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 46563548

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-phenyl-3-[1-[4-(thiophene-2-carbonylamino)benzoyl]piperidin-4-yl]propanoate?
The IUPAC name of ethyl (3S)-3-phenyl-3-[1-[4-(thiophene-2-carbonylamino)benzoyl]piperidin-4-yl]propanoate (CID 51957765) is ethyl (3S)-3-phenyl-3-[1-[4-(thiophene-2-carbonylamino)benzoyl]piperidin-4-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-phenyl-3-[1-[4-(thiophene-2-carbonylamino)benzoyl]piperidin-4-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-phenyl-3-[1-[4-(thiophene-2-carbonylamino)benzoyl]piperidin-4-yl]propanoate is CCOC(=O)C[C@H](c1ccccc1)C1CCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1.
What is the InChIKey of ethyl (3S)-3-phenyl-3-[1-[4-(thiophene-2-carbonylamino)benzoyl]piperidin-4-yl]propanoate?
The InChIKey is ZMWGNBYFMPKTRI-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-2-34-26(31)19-24(20-7-4-3-5-8-20)21-14-16-30(17-15-21)28(33)22-10-12-23(13-11-22)29-27(32)25-9-6-18-35-25/h3-13,18,21,24H,2,14-17,19H2,1H3,(H,29,32)/t24-/m1/s1.
What are the key properties of ethyl (3S)-3-phenyl-3-[1-[4-(thiophene-2-carbonylamino)benzoyl]piperidin-4-yl]propanoate?
ethyl (3S)-3-phenyl-3-[1-[4-(thiophene-2-carbonylamino)benzoyl]piperidin-4-yl]propanoate has a molecular weight of 490.63 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-phenyl-3-[1-[4-(thiophene-2-carbonylamino)benzoyl]piperidin-4-yl]propanoate is sourced from PubChem (CID 51957765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).