ethyl 4-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperazine-1-carboxylate

C16H25N5O5S — CID 46340055

IUPACethyl 4-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2cnc(S(=O)(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C16H25N5O5S/c1-2-26-16(23)20-9-7-19(8-10-20)15(22)12-18-11-14(17-13-18)27(24,25)21-5-3-4-6-21/h11,13H,2-10,12H2,1H3
InChIKeyGDEXLQKWINUZIT-UHFFFAOYSA-N
MW399.47 g/mol
LogP-0.03
Rot. Bonds5

About ethyl 4-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperazine-1-carboxylate (PubChem CID 46340055) has the molecular formula C16H25N5O5S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 4-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperazine-1-carboxylate
PubChem CID46340055
Molecular FormulaC16H25N5O5S
Molecular Weight399.47 g/mol
Exact Mass399.16
IUPAC Nameethyl 4-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2cnc(S(=O)(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C16H25N5O5S/c1-2-26-16(23)20-9-7-19(8-10-20)15(22)12-18-11-14(17-13-18)27(24,25)21-5-3-4-6-21/h11,13H,2-10,12H2,1H3
InChIKeyGDEXLQKWINUZIT-UHFFFAOYSA-N
XLogP-0.03
TPSA105.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]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

[(2S,4S)-4-fluoro-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 110875946
1-(4-Methylpiperidin-1-yl)-2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)ethanone
CID 20947102
Ethyl 1-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperidine-3-carboxylate
CID 20947137
1-(4-Ethylpiperazin-1-yl)-2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)ethanone
CID 20947148
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(4-piperidin-1-ylsulfonylimidazol-1-yl)acetamide
CID 20949540
1-(Piperidin-1-YL)-2-[4-(piperidine-1-sulfonyl)-1H-imidazol-1-YL]ethan-1-one
CID 20949564
1-Morpholin-4-yl-2-(4-piperidin-1-ylsulfonylimidazol-1-yl)ethanone
CID 20949565
1-Morpholin-4-yl-2-(4-morpholin-4-ylsulfonylimidazol-1-yl)ethanone
CID 20949851
Methyl 2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetate
CID 20969620
Ethyl 4-{2-[4-(piperidine-1-sulfonyl)-1H-imidazol-1-YL]acetamido}piperidine-1-carboxylate
CID 46341348
N,N-dimethyl-2-[2-(1-methylimidazol-4-yl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]acetamide
CID 134070921
1-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]imidazole-4-sulfonamide
CID 10067681

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperazine-1-carboxylate (CID 46340055) is ethyl 4-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cn2cnc(S(=O)(=O)N3CCCC3)c2)CC1.
What is the InChIKey of ethyl 4-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is GDEXLQKWINUZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O5S/c1-2-26-16(23)20-9-7-19(8-10-20)15(22)12-18-11-14(17-13-18)27(24,25)21-5-3-4-6-21/h11,13H,2-10,12H2,1H3.
What are the key properties of ethyl 4-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 399.47 g/mol, XLogP of -0.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 46340055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).