1-[4-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-methylbut-2-en-1-one

C17H27N3O2S — CID 96566929

IUPAC1-[4-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-methylbut-2-en-1-one
SMILESCCO[C@H](C)c1nc(CN2CCN(C(=O)C=C(C)C)CC2)cs1
InChIInChI=1S/C17H27N3O2S/c1-5-22-14(4)17-18-15(12-23-17)11-19-6-8-20(9-7-19)16(21)10-13(2)3/h10,12,14H,5-9,11H2,1-4H3/t14-/m1/s1
InChIKeyHUJLCIMDHKYYQW-CQSZACIVSA-N
MW337.49 g/mol
LogP2.85
Rot. Bonds6

About 1-[4-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-methylbut-2-en-1-one

1-[4-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-methylbut-2-en-1-one (PubChem CID 96566929) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[4-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-methylbut-2-en-1-one
PubChem CID96566929
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-[4-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-methylbut-2-en-1-one
SMILESCCO[C@H](C)c1nc(CN2CCN(C(=O)C=C(C)C)CC2)cs1
InChIInChI=1S/C17H27N3O2S/c1-5-22-14(4)17-18-15(12-23-17)11-19-6-8-20(9-7-19)16(21)10-13(2)3/h10,12,14H,5-9,11H2,1-4H3/t14-/m1/s1
InChIKeyHUJLCIMDHKYYQW-CQSZACIVSA-N
XLogP2.85
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704760
2-(1-ethoxyethyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 122157188
(3R)-1-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-N-ethylpiperidine-3-carboxamide
CID 95632261
methyl 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate
CID 78992497
3-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 61487318
1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]ethanone
CID 124590393
1-[1-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]piperidin-2-yl]ethanol
CID 111434600
2-[(1S)-1-ethoxyethyl]-4-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 95773430
2-amino-3-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pentan-1-one
CID 60963815
2-(1-ethoxyethyl)-4-[[4-(8-fluoro-2-methylquinolin-4-yl)piperazin-1-yl]methyl]-1,3-thiazole
CID 133368265
(3R)-4-[2-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]acetyl]morpholine-3-carboxylic acid
CID 125152734
2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 119493097

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[4-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-methylbut-2-en-1-one (CID 96566929) is 1-[4-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[4-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[4-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-methylbut-2-en-1-one is CCO[C@H](C)c1nc(CN2CCN(C(=O)C=C(C)C)CC2)cs1.
What is the InChIKey of 1-[4-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-methylbut-2-en-1-one?
The InChIKey is HUJLCIMDHKYYQW-CQSZACIVSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-5-22-14(4)17-18-15(12-23-17)11-19-6-8-20(9-7-19)16(21)10-13(2)3/h10,12,14H,5-9,11H2,1-4H3/t14-/m1/s1.
What are the key properties of 1-[4-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-methylbut-2-en-1-one?
1-[4-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-methylbut-2-en-1-one has a molecular weight of 337.49 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 96566929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).