4-[2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]piperazine-1-carbaldehyde

C17H20N4O4S — CID 16955481

IUPAC4-[2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(Nc2nc(C(=O)N3CCN(C=O)CC3)cs2)cc1OC
InChIInChI=1S/C17H20N4O4S/c1-24-14-4-3-12(9-15(14)25-2)18-17-19-13(10-26-17)16(23)21-7-5-20(11-22)6-8-21/h3-4,9-11H,5-8H2,1-2H3,(H,18,19)
InChIKeyRESHRZMHZUISAC-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.82
Rot. Bonds6

About 4-[2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]piperazine-1-carbaldehyde

4-[2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 16955481) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID16955481
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name4-[2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(Nc2nc(C(=O)N3CCN(C=O)CC3)cs2)cc1OC
InChIInChI=1S/C17H20N4O4S/c1-24-14-4-3-12(9-15(14)25-2)18-17-19-13(10-26-17)16(23)21-7-5-20(11-22)6-8-21/h3-4,9-11H,5-8H2,1-2H3,(H,18,19)
InChIKeyRESHRZMHZUISAC-UHFFFAOYSA-N
XLogP1.82
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone
CID 35263044
N-cyclopropyl-2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16955471
4-[4-(5-chloro-2-methoxyanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109208801
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16955474
N-(2-chlorophenyl)-2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16955416
3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone
CID 4676910
1-(4-acetylpiperazin-1-yl)-2-[4-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42876899
4-bromo-N-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 79400359
2-(3,4-dimethoxyanilino)-N-(3-methylphenyl)-1,3-thiazole-4-carboxamide
CID 16955410
N-(5-chloro-2-methoxyphenyl)-2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16955450
N-(5-acetamido-2-methoxyphenyl)-2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16821159
[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 4222905

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]piperazine-1-carbaldehyde (CID 16955481) is 4-[2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]piperazine-1-carbaldehyde is COc1ccc(Nc2nc(C(=O)N3CCN(C=O)CC3)cs2)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is RESHRZMHZUISAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-24-14-4-3-12(9-15(14)25-2)18-17-19-13(10-26-17)16(23)21-7-5-20(11-22)6-8-21/h3-4,9-11H,5-8H2,1-2H3,(H,18,19).
What are the key properties of 4-[2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]piperazine-1-carbaldehyde?
4-[2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 376.44 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 16955481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).