ethyl 1-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperidine-3-carboxylate

C17H26N4O5S — CID 20947137

IUPACethyl 1-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Cn2cnc(S(=O)(=O)N3CCCC3)c2)C1
InChIInChI=1S/C17H26N4O5S/c1-2-26-17(23)14-6-5-7-20(10-14)16(22)12-19-11-15(18-13-19)27(24,25)21-8-3-4-9-21/h11,13-14H,2-10,12H2,1H3
InChIKeyDOBUSCVLTBJGMK-UHFFFAOYSA-N
MW398.49 g/mol
LogP0.47
Rot. Bonds6

About ethyl 1-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperidine-3-carboxylate

ethyl 1-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperidine-3-carboxylate (PubChem CID 20947137) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is ethyl 1-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperidine-3-carboxylate
PubChem CID20947137
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC Nameethyl 1-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Cn2cnc(S(=O)(=O)N3CCCC3)c2)C1
InChIInChI=1S/C17H26N4O5S/c1-2-26-17(23)14-6-5-7-20(10-14)16(22)12-19-11-15(18-13-19)27(24,25)21-8-3-4-9-21/h11,13-14H,2-10,12H2,1H3
InChIKeyDOBUSCVLTBJGMK-UHFFFAOYSA-N
XLogP0.47
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-{[1-(1H-imidazol-4-ylsulfonyl)piperidin-4-yl]carbonyl}piperidine-3-carboxylate
CID 3244499
1-{4-(methoxymethyl)-8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]dec-2-yl}-1-ethanone
CID 91922164
2-{9-[(1-Methyl-1H-imidazol-4-YL)sulfonyl]-1-oxa-9-azaspiro[5.5]undecan-4-YL}-1-(pyrrolidin-1-YL)ethan-1-one
CID 91908879
3-Fluoro-1-[(1-methyl-1H-imidazol-4-YL)sulfonyl]-3-(pyrrolidine-1-carbonyl)piperidine
CID 132338878
Ethyl 4-{2-[4-(pyrrolidine-1-sulfonyl)-1H-imidazol-1-YL]acetyl}piperazine-1-carboxylate
CID 46340055
Ethyl 1-{1-[(1-ethyl-1H-imidazol-4-YL)sulfonyl]piperidine-3-carbonyl}piperidine-4-carboxylate
CID 53007825
1-[(1-Ethyl-1H-imidazol-4-YL)sulfonyl]-3-(pyrrolidine-1-carbonyl)piperidine
CID 53007827
4-{1-[(1-Ethyl-1H-imidazol-4-YL)sulfonyl]piperidine-3-carbonyl}morpholine
CID 53007837
(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 81118801
1-(1-Methylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 44121849
(4-{[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]sulfonyl}-1H-imidazol-1-yl)acetic acid
CID 44122047
1-[(1-isopropyl-1H-imidazol-4-yl)sulfonyl]piperidine-3-carboxylic acid
CID 44122048

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperidine-3-carboxylate (CID 20947137) is ethyl 1-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)Cn2cnc(S(=O)(=O)N3CCCC3)c2)C1.
What is the InChIKey of ethyl 1-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperidine-3-carboxylate?
The InChIKey is DOBUSCVLTBJGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-2-26-17(23)14-6-5-7-20(10-14)16(22)12-19-11-15(18-13-19)27(24,25)21-8-3-4-9-21/h11,13-14H,2-10,12H2,1H3.
What are the key properties of ethyl 1-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperidine-3-carboxylate?
ethyl 1-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperidine-3-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 20947137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).