4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carbaldehyde

C18H21N3O3S — CID 110333190

IUPAC4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carbaldehyde
SMILESCOc1cccc(-c2nc(CCC(=O)N3CCN(C=O)CC3)cs2)c1
InChIInChI=1S/C18H21N3O3S/c1-24-16-4-2-3-14(11-16)18-19-15(12-25-18)5-6-17(23)21-9-7-20(13-22)8-10-21/h2-4,11-13H,5-10H2,1H3
InChIKeyRIDSQBSSUCTUDN-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.05
Rot. Bonds6

About 4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carbaldehyde

4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carbaldehyde (PubChem CID 110333190) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carbaldehyde
PubChem CID110333190
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carbaldehyde
SMILESCOc1cccc(-c2nc(CCC(=O)N3CCN(C=O)CC3)cs2)c1
InChIInChI=1S/C18H21N3O3S/c1-24-16-4-2-3-14(11-16)18-19-15(12-25-18)5-6-17(23)21-9-7-20(13-22)8-10-21/h2-4,11-13H,5-10H2,1H3
InChIKeyRIDSQBSSUCTUDN-UHFFFAOYSA-N
XLogP2.05
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 110333425
3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-piperidin-1-ylpropan-1-one
CID 110333427
N-benzyl-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-N-methylpropanamide
CID 110333198
2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 51073854
3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-N-(3-methylbutyl)propanamide
CID 110333218
4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 38132380
4-(2-chloroethyl)-2-(3-methoxyphenyl)-1,3-thiazole
CID 82088342
3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-morpholin-4-ylpropan-1-one
CID 110333431
4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017872
3-(2-phenyl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 110332890
3,5-dimethoxy-N-[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7693515
1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 119907156

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carbaldehyde (CID 110333190) is 4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carbaldehyde is COc1cccc(-c2nc(CCC(=O)N3CCN(C=O)CC3)cs2)c1.
What is the InChIKey of 4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carbaldehyde?
The InChIKey is RIDSQBSSUCTUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-24-16-4-2-3-14(11-16)18-19-15(12-25-18)5-6-17(23)21-9-7-20(13-22)8-10-21/h2-4,11-13H,5-10H2,1H3.
What are the key properties of 4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carbaldehyde?
4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carbaldehyde has a molecular weight of 359.45 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 110333190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).