2-methyl-N-[2-[2-[(3S)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide

C21H27N3O2S2 — CID 95097313

IUPAC2-methyl-N-[2-[2-[(3S)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide
SMILESCC(C)C(=O)NCCc1csc([C@H]2CCCN(C(=O)/C=C/c3cccs3)C2)n1
InChIInChI=1S/C21H27N3O2S2/c1-15(2)20(26)22-10-9-17-14-28-21(23-17)16-5-3-11-24(13-16)19(25)8-7-18-6-4-12-27-18/h4,6-8,12,14-16H,3,5,9-11,13H2,1-2H3,(H,22,26)/b8-7+/t16-/m0/s1
InChIKeyUUKVZLMLMNGGBU-WAVCKPEOSA-N
MW417.60 g/mol
LogP3.94
Rot. Bonds7

About 2-methyl-N-[2-[2-[(3S)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide

2-methyl-N-[2-[2-[(3S)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide (PubChem CID 95097313) has the molecular formula C21H27N3O2S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 2-methyl-N-[2-[2-[(3S)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-[2-[(3S)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide
PubChem CID95097313
Molecular FormulaC21H27N3O2S2
Molecular Weight417.60 g/mol
Exact Mass417.15
IUPAC Name2-methyl-N-[2-[2-[(3S)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide
SMILESCC(C)C(=O)NCCc1csc([C@H]2CCCN(C(=O)/C=C/c3cccs3)C2)n1
InChIInChI=1S/C21H27N3O2S2/c1-15(2)20(26)22-10-9-17-14-28-21(23-17)16-5-3-11-24(13-16)19(25)8-7-18-6-4-12-27-18/h4,6-8,12,14-16H,3,5,9-11,13H2,1-2H3,(H,22,26)/b8-7+/t16-/m0/s1
InChIKeyUUKVZLMLMNGGBU-WAVCKPEOSA-N
XLogP3.94
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-[2-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide
CID 71841752
2-methyl-N-[2-[2-[(3R)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide
CID 95097328
N-[2-[2-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]cyclopropanecarboxamide
CID 71841693
4-[4-[2-(2-methylpropanoylamino)ethyl]-1,3-thiazol-2-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 71841858
2-methyl-N-[[2-(1-propanoylpiperidin-3-yl)-1,3-thiazol-4-yl]methyl]propanamide
CID 71842061
2-methyl-N-[[2-[1-(3-methylbenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]propanamide
CID 71842059
N-[2-[2-[1-(3-methylbutanoyl)piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide
CID 71841804
2-methyl-N-[[2-[1-(2-methylbenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]propanamide
CID 53149441
N-[2-[2-[1-[2-(2-methylphenyl)acetyl]piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide
CID 71819838
N-[[2-[1-(2-methoxyacetyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide
CID 71842063
N-[[2-[(3S)-1-(4-fluorobenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide
CID 95097143
N-[2-[2-[1-(2,2-dimethylbutanoyl)piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]acetamide
CID 71841826

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[2-[(3S)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide?
The IUPAC name of 2-methyl-N-[2-[2-[(3S)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide (CID 95097313) is 2-methyl-N-[2-[2-[(3S)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-[2-[(3S)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[2-[2-[(3S)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide is CC(C)C(=O)NCCc1csc([C@H]2CCCN(C(=O)/C=C/c3cccs3)C2)n1.
What is the InChIKey of 2-methyl-N-[2-[2-[(3S)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide?
The InChIKey is UUKVZLMLMNGGBU-WAVCKPEOSA-N. The full InChI is InChI=1S/C21H27N3O2S2/c1-15(2)20(26)22-10-9-17-14-28-21(23-17)16-5-3-11-24(13-16)19(25)8-7-18-6-4-12-27-18/h4,6-8,12,14-16H,3,5,9-11,13H2,1-2H3,(H,22,26)/b8-7+/t16-/m0/s1.
What are the key properties of 2-methyl-N-[2-[2-[(3S)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide?
2-methyl-N-[2-[2-[(3S)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide has a molecular weight of 417.60 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[2-[(3S)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide is sourced from PubChem (CID 95097313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).