4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)-1,3-thiazole-5-carbaldehyde

C10H12ClN3O2S — CID 80687617

IUPAC4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCCC1C(=O)NCCN1c1nc(Cl)c(C=O)s1
InChIInChI=1S/C10H12ClN3O2S/c1-2-6-9(16)12-3-4-14(6)10-13-8(11)7(5-15)17-10/h5-6H,2-4H2,1H3,(H,12,16)
InChIKeyQEVMGOVLEHKAQF-UHFFFAOYSA-N
MW273.75 g/mol
LogP1.32
Rot. Bonds3

About 4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)-1,3-thiazole-5-carbaldehyde

4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 80687617) has the molecular formula C10H12ClN3O2S and a molecular weight of 273.75 g/mol. Its IUPAC name is 4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID80687617
Molecular FormulaC10H12ClN3O2S
Molecular Weight273.75 g/mol
Exact Mass273.03
IUPAC Name4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCCC1C(=O)NCCN1c1nc(Cl)c(C=O)s1
InChIInChI=1S/C10H12ClN3O2S/c1-2-6-9(16)12-3-4-14(6)10-13-8(11)7(5-15)17-10/h5-6H,2-4H2,1H3,(H,12,16)
InChIKeyQEVMGOVLEHKAQF-UHFFFAOYSA-N
XLogP1.32
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-(2-ethyl-3-oxopiperazin-1-yl)-2-methylpyrimidine-5-carbaldehyde
CID 80732675
2-(2-ethyl-3-oxopiperazin-1-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64976994
4-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-ethylpiperazin-2-one
CID 63602619
4-(6-amino-1,3-benzothiazol-2-yl)-3-ethylpiperazin-2-one
CID 63600268
4-(6-chloro-4,5-dimethylpyridazin-3-yl)-3-ethylpiperazin-2-one
CID 55215775
3-ethyl-4-[5-(propylaminomethyl)-1,3-thiazol-2-yl]piperazin-2-one
CID 63602290
2-(2-ethyl-3-oxopiperazin-1-yl)quinoline-3-carbaldehyde
CID 63601144
4-chloro-2-(2-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
CID 80687257
4-[3,5-dichloro-6-(ethylamino)-2-pyridinyl]-3-ethylpiperazin-2-one
CID 102758288
4-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 80688363
4-(6,7-dichloroquinoxalin-2-yl)-3-ethylpiperazin-2-one
CID 167888729
4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3-ethylpiperazin-2-one
CID 55215774

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)-1,3-thiazole-5-carbaldehyde (CID 80687617) is 4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)-1,3-thiazole-5-carbaldehyde is CCC1C(=O)NCCN1c1nc(Cl)c(C=O)s1.
What is the InChIKey of 4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is QEVMGOVLEHKAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2S/c1-2-6-9(16)12-3-4-14(6)10-13-8(11)7(5-15)17-10/h5-6H,2-4H2,1H3,(H,12,16).
What are the key properties of 4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 273.75 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80687617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).