ethyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate

C24H25N3O3S — CID 15458327

IUPACethyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(C(=O)CSc3ccnc4ccccc34)cc2)CC1
InChIInChI=1S/C24H25N3O3S/c1-2-30-24(29)27-15-13-26(14-16-27)19-9-7-18(8-10-19)22(28)17-31-23-11-12-25-21-6-4-3-5-20(21)23/h3-12H,2,13-17H2,1H3
InChIKeySYLUVGCCNILBLF-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.49
Rot. Bonds6

About ethyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate

ethyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate (PubChem CID 15458327) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is ethyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate
PubChem CID15458327
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Nameethyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(C(=O)CSc3ccnc4ccccc34)cc2)CC1
InChIInChI=1S/C24H25N3O3S/c1-2-30-24(29)27-15-13-26(14-16-27)19-9-7-18(8-10-19)22(28)17-31-23-11-12-25-21-6-4-3-5-20(21)23/h3-12H,2,13-17H2,1H3
InChIKeySYLUVGCCNILBLF-UHFFFAOYSA-N
XLogP4.49
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate (CID 15458327) is ethyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(C(=O)CSc3ccnc4ccccc34)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate?
The InChIKey is SYLUVGCCNILBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-2-30-24(29)27-15-13-26(14-16-27)19-9-7-18(8-10-19)22(28)17-31-23-11-12-25-21-6-4-3-5-20(21)23/h3-12H,2,13-17H2,1H3.
What are the key properties of ethyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate?
ethyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 15458327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).