3-(4-methoxyphenyl)-N-[1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]propan-2-yl]prop-2-enamide

C22H27N3O5S2 — CID 55477911

IUPAC3-(4-methoxyphenyl)-N-[1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]propan-2-yl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(C)C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C22H27N3O5S2/c1-16(23-20(26)10-7-17-5-8-19(30-2)9-6-17)22(27)25-13-11-18(12-14-25)24-32(28,29)21-4-3-15-31-21/h3-10,15-16,18,24H,11-14H2,1-2H3,(H,23,26)
InChIKeyCDAUKGLEMQHELB-UHFFFAOYSA-N
MW477.61 g/mol
LogP2.24
Rot. Bonds8

About 3-(4-methoxyphenyl)-N-[1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]propan-2-yl]prop-2-enamide

3-(4-methoxyphenyl)-N-[1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]propan-2-yl]prop-2-enamide (PubChem CID 55477911) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]propan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]propan-2-yl]prop-2-enamide
PubChem CID55477911
Molecular FormulaC22H27N3O5S2
Molecular Weight477.61 g/mol
Exact Mass477.14
IUPAC Name3-(4-methoxyphenyl)-N-[1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]propan-2-yl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(C)C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C22H27N3O5S2/c1-16(23-20(26)10-7-17-5-8-19(30-2)9-6-17)22(27)25-13-11-18(12-14-25)24-32(28,29)21-4-3-15-31-21/h3-10,15-16,18,24H,11-14H2,1-2H3,(H,23,26)
InChIKeyCDAUKGLEMQHELB-UHFFFAOYSA-N
XLogP2.24
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-N-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]prop-2-enamide
CID 18160171
1-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55951132
(E)-3-(4-methoxyphenyl)-N-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]prop-2-enamide
CID 18161234
N-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 119726760
N-propan-2-yl-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide
CID 110822400
(E)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 51166216
N-[1-[2-(3-methylbutoxy)propanoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 48851978
N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butan-2-yl]-2-phenylacetamide
CID 55479196
1-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 55954329
1-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55809815
N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 33348692
N-[1-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide;hydrochloride
CID 119623383

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]propan-2-yl]prop-2-enamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]propan-2-yl]prop-2-enamide (CID 55477911) is 3-(4-methoxyphenyl)-N-[1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]propan-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]propan-2-yl]prop-2-enamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]propan-2-yl]prop-2-enamide is COc1ccc(C=CC(=O)NC(C)C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]propan-2-yl]prop-2-enamide?
The InChIKey is CDAUKGLEMQHELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-16(23-20(26)10-7-17-5-8-19(30-2)9-6-17)22(27)25-13-11-18(12-14-25)24-32(28,29)21-4-3-15-31-21/h3-10,15-16,18,24H,11-14H2,1-2H3,(H,23,26).
What are the key properties of 3-(4-methoxyphenyl)-N-[1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]propan-2-yl]prop-2-enamide?
3-(4-methoxyphenyl)-N-[1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]propan-2-yl]prop-2-enamide has a molecular weight of 477.61 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]propan-2-yl]prop-2-enamide is sourced from PubChem (CID 55477911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).