tert-butyl 4-(3-acetyl-5-chlorothiophen-2-yl)piperazine-1-carboxylate

C15H21ClN2O3S — CID 58780660

IUPACtert-butyl 4-(3-acetyl-5-chlorothiophen-2-yl)piperazine-1-carboxylate
SMILESCC(=O)c1cc(Cl)sc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H21ClN2O3S/c1-10(19)11-9-12(16)22-13(11)17-5-7-18(8-6-17)14(20)21-15(2,3)4/h9H,5-8H2,1-4H3
InChIKeyNEQUBZMVTQOXTM-UHFFFAOYSA-N
MW344.86 g/mol
LogP3.66
Rot. Bonds2

About tert-butyl 4-(3-acetyl-5-chlorothiophen-2-yl)piperazine-1-carboxylate

tert-butyl 4-(3-acetyl-5-chlorothiophen-2-yl)piperazine-1-carboxylate (PubChem CID 58780660) has the molecular formula C15H21ClN2O3S and a molecular weight of 344.86 g/mol. Its IUPAC name is tert-butyl 4-(3-acetyl-5-chlorothiophen-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-acetyl-5-chlorothiophen-2-yl)piperazine-1-carboxylate
PubChem CID58780660
Molecular FormulaC15H21ClN2O3S
Molecular Weight344.86 g/mol
Exact Mass344.10
IUPAC Nametert-butyl 4-(3-acetyl-5-chlorothiophen-2-yl)piperazine-1-carboxylate
SMILESCC(=O)c1cc(Cl)sc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H21ClN2O3S/c1-10(19)11-9-12(16)22-13(11)17-5-7-18(8-6-17)14(20)21-15(2,3)4/h9H,5-8H2,1-4H3
InChIKeyNEQUBZMVTQOXTM-UHFFFAOYSA-N
XLogP3.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(3-acetyl-5-chlorothiophen-2-yl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
CID 162434268
tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate
CID 18007686
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-(5-chloro-3-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate
CID 178075880
tert-butyl 4-(2,5-dihydroxyphenyl)piperazine-1-carboxylate
CID 121260807
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate
CID 164928698
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-acetyl-5-chlorothiophen-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-acetyl-5-chlorothiophen-2-yl)piperazine-1-carboxylate (CID 58780660) is tert-butyl 4-(3-acetyl-5-chlorothiophen-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-acetyl-5-chlorothiophen-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-acetyl-5-chlorothiophen-2-yl)piperazine-1-carboxylate is CC(=O)c1cc(Cl)sc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-acetyl-5-chlorothiophen-2-yl)piperazine-1-carboxylate?
The InChIKey is NEQUBZMVTQOXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3S/c1-10(19)11-9-12(16)22-13(11)17-5-7-18(8-6-17)14(20)21-15(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(3-acetyl-5-chlorothiophen-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(3-acetyl-5-chlorothiophen-2-yl)piperazine-1-carboxylate has a molecular weight of 344.86 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-acetyl-5-chlorothiophen-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 58780660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).