4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carbaldehyde

C12H17N3O2S — CID 110328771

IUPAC4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carbaldehyde
SMILESCc1nc(C)c(CC(=O)N2CCN(C=O)CC2)s1
InChIInChI=1S/C12H17N3O2S/c1-9-11(18-10(2)13-9)7-12(17)15-5-3-14(8-16)4-6-15/h8H,3-7H2,1-2H3
InChIKeyGAWVOMBMZUNAEK-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.60
Rot. Bonds3

About 4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carbaldehyde

4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carbaldehyde (PubChem CID 110328771) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carbaldehyde
PubChem CID110328771
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carbaldehyde
SMILESCc1nc(C)c(CC(=O)N2CCN(C=O)CC2)s1
InChIInChI=1S/C12H17N3O2S/c1-9-11(18-10(2)13-9)7-12(17)15-5-3-14(8-16)4-6-15/h8H,3-7H2,1-2H3
InChIKeyGAWVOMBMZUNAEK-UHFFFAOYSA-N
XLogP0.60
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carbaldehyde (CID 110328771) is 4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carbaldehyde is Cc1nc(C)c(CC(=O)N2CCN(C=O)CC2)s1.
What is the InChIKey of 4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carbaldehyde?
The InChIKey is GAWVOMBMZUNAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9-11(18-10(2)13-9)7-12(17)15-5-3-14(8-16)4-6-15/h8H,3-7H2,1-2H3.
What are the key properties of 4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carbaldehyde?
4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carbaldehyde has a molecular weight of 267.35 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 110328771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).