1-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

C23H28N4O4S — CID 55951132

IUPAC1-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCOc1ccc(C=CC(=O)NC(C)C(=O)N2CCC(C(=O)Nc3nc(C)cs3)CC2)cc1
InChIInChI=1S/C23H28N4O4S/c1-15-14-32-23(24-15)26-21(29)18-10-12-27(13-11-18)22(30)16(2)25-20(28)9-6-17-4-7-19(31-3)8-5-17/h4-9,14,16,18H,10-13H2,1-3H3,(H,25,28)(H,24,26,29)
InChIKeyFWLVIZSLUDJQEX-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.86
Rot. Bonds7

About 1-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

1-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide (PubChem CID 55951132) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
PubChem CID55951132
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name1-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCOc1ccc(C=CC(=O)NC(C)C(=O)N2CCC(C(=O)Nc3nc(C)cs3)CC2)cc1
InChIInChI=1S/C23H28N4O4S/c1-15-14-32-23(24-15)26-21(29)18-10-12-27(13-11-18)22(30)16(2)25-20(28)9-6-17-4-7-19(31-3)8-5-17/h4-9,14,16,18H,10-13H2,1-3H3,(H,25,28)(H,24,26,29)
InChIKeyFWLVIZSLUDJQEX-UHFFFAOYSA-N
XLogP2.86
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.86
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

1-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55809815
(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-(3-methoxypropyl)piperidine-4-carboxamide
CID 55954329
1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55952647
(E)-3-(4-methoxyphenyl)-N-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]prop-2-enamide
CID 18161234
3-(4-methoxyphenyl)-N-[1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]propan-2-yl]prop-2-enamide
CID 55477911
1-(3,5-dimethoxybenzoyl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 46471788
(E)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 51166216
1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55950991
ethyl 1-[2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]piperidine-4-carboxylate
CID 51162077
4-N-(2-methoxyphenyl)-1-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
CID 86986741
1-[2-[(4-butoxybenzoyl)amino]acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55952403

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide (CID 55951132) is 1-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide is COc1ccc(C=CC(=O)NC(C)C(=O)N2CCC(C(=O)Nc3nc(C)cs3)CC2)cc1.
What is the InChIKey of 1-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is FWLVIZSLUDJQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-15-14-32-23(24-15)26-21(29)18-10-12-27(13-11-18)22(30)16(2)25-20(28)9-6-17-4-7-19(31-3)8-5-17/h4-9,14,16,18H,10-13H2,1-3H3,(H,25,28)(H,24,26,29).
What are the key properties of 1-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
1-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55951132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).