2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde

C9H13N3OS — CID 1490234

IUPAC2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCN1CCN(c2ncc(C=O)s2)CC1
InChIInChI=1S/C9H13N3OS/c1-11-2-4-12(5-3-11)9-10-6-8(7-13)14-9/h6-7H,2-5H2,1H3
InChIKeyTUJAFVJUJXMFEG-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.71
Rot. Bonds2

About 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde

2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 1490234) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID1490234
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCN1CCN(c2ncc(C=O)s2)CC1
InChIInChI=1S/C9H13N3OS/c1-11-2-4-12(5-3-11)9-10-6-8(7-13)14-9/h6-7H,2-5H2,1H3
InChIKeyTUJAFVJUJXMFEG-UHFFFAOYSA-N
XLogP0.71
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.71
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

2-(Piperidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 1479774
2-(Dimethylamino)-1,3-thiazole-5-carbaldehyde
CID 12846795
2-Amino-1,3-thiazole-5-carbaldehyde
CID 2737798
2-(Diethylamino)-1,3-thiazole-5-carbaldehyde
CID 2785412
2-(Morpholin-4-yl)-1,3-thiazole-5-carbaldehyde
CID 1479770
2-(Methylamino)-1,3-thiazole-5-carbaldehyde
CID 22081018
2-(Ethylamino)-1,3-thiazole-5-carbaldehyde
CID 82416119
N-ethyl-2,2,2-trifluoro-N-(5-formyl-1,3-thiazol-2-yl)acetamide
CID 22081035
2-(4-Methyl-1-piperazinyl)-5-thiazolecarboxylic acid
CID 54595165
2-[4-(Trifluoromethyl)piperidino]-1,3-thiazole-5-carbaldehyde
CID 42544138
2-[Propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
CID 62749772
2-[Ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
CID 62750118

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde (CID 1490234) is 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde is CN1CCN(c2ncc(C=O)s2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is TUJAFVJUJXMFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-11-2-4-12(5-3-11)9-10-6-8(7-13)14-9/h6-7H,2-5H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 211.29 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 1490234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).