1-[(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide

C21H24N4O5S — CID 55813504

IUPAC1-[(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
SMILESCOc1cc(/C=C/C(=O)N2CCCC(C(=O)Nc3nccs3)C2)ccc1OCC(N)=O
InChIInChI=1S/C21H24N4O5S/c1-29-17-11-14(4-6-16(17)30-13-18(22)26)5-7-19(27)25-9-2-3-15(12-25)20(28)24-21-23-8-10-31-21/h4-8,10-11,15H,2-3,9,12-13H2,1H3,(H2,22,26)(H,23,24,28)/b7-5+
InChIKeyWLKLWTZOUJAZCP-FNORWQNLSA-N
MW444.51 g/mol
LogP1.91
Rot. Bonds8

About 1-[(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide

1-[(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide (PubChem CID 55813504) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-[(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
PubChem CID55813504
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name1-[(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
SMILESCOc1cc(/C=C/C(=O)N2CCCC(C(=O)Nc3nccs3)C2)ccc1OCC(N)=O
InChIInChI=1S/C21H24N4O5S/c1-29-17-11-14(4-6-16(17)30-13-18(22)26)5-7-19(27)25-9-2-3-15(12-25)20(28)24-21-23-8-10-31-21/h4-8,10-11,15H,2-3,9,12-13H2,1H3,(H2,22,26)(H,23,24,28)/b7-5+
InChIKeyWLKLWTZOUJAZCP-FNORWQNLSA-N
XLogP1.91
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55810868
(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 94131947
(3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide
CID 94131967
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56579242
1-[2-(4-methoxyphenoxy)acetyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55811121
(3R)-1-[(2E,4E)-hexa-2,4-dienoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 94816093
(3S)-1-[(2E,4E)-hexa-2,4-dienoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 94638871
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 55638944
tert-butyl (3R)-3-(1,3-thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 41113080
1-[2-(4-bromophenoxy)acetyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55810706
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126791903

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of 1-[(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide (CID 55813504) is 1-[(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-[(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide is COc1cc(/C=C/C(=O)N2CCCC(C(=O)Nc3nccs3)C2)ccc1OCC(N)=O.
What is the InChIKey of 1-[(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is WLKLWTZOUJAZCP-FNORWQNLSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-29-17-11-14(4-6-16(17)30-13-18(22)26)5-7-19(27)25-9-2-3-15(12-25)20(28)24-21-23-8-10-31-21/h4-8,10-11,15H,2-3,9,12-13H2,1H3,(H2,22,26)(H,23,24,28)/b7-5+.
What are the key properties of 1-[(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
1-[(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 55813504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).