ethyl (3S)-1-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]piperidine-3-carboxylate

C18H25N3O4S — CID 9035095

IUPACethyl (3S)-1-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(=O)Nc2ccccc2SCC(N)=O)C1
InChIInChI=1S/C18H25N3O4S/c1-2-25-18(24)13-6-5-9-21(10-13)11-17(23)20-14-7-3-4-8-15(14)26-12-16(19)22/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H2,19,22)(H,20,23)/t13-/m0/s1
InChIKeyHECVNJCJMBJESN-ZDUSSCGKSA-N
MW379.48 g/mol
LogP1.48
Rot. Bonds8

About ethyl (3S)-1-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 9035095) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]piperidine-3-carboxylate
PubChem CID9035095
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Nameethyl (3S)-1-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(=O)Nc2ccccc2SCC(N)=O)C1
InChIInChI=1S/C18H25N3O4S/c1-2-25-18(24)13-6-5-9-21(10-13)11-17(23)20-14-7-3-4-8-15(14)26-12-16(19)22/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H2,19,22)(H,20,23)/t13-/m0/s1
InChIKeyHECVNJCJMBJESN-ZDUSSCGKSA-N
XLogP1.48
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 8532262
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
ethyl (3S)-1-[2-oxo-2-(2-propan-2-ylanilino)ethyl]piperidine-3-carboxylate
CID 8532875
ethyl (3R)-1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533163
ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533058
ethyl (3S)-1-[2-oxo-2-(2-phenylanilino)ethyl]piperidine-3-carboxylate
CID 8533241
1-(2-amino-2-oxoethyl)-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide
CID 131888945
(3S)-1-[2-(2-ethoxyanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 9305506
ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate
CID 55526839
ethyl (3S)-1-[2-(benzylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532808
ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 771185
ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 46801115

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]piperidine-3-carboxylate (CID 9035095) is ethyl (3S)-1-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(CC(=O)Nc2ccccc2SCC(N)=O)C1.
What is the InChIKey of ethyl (3S)-1-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is HECVNJCJMBJESN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-2-25-18(24)13-6-5-9-21(10-13)11-17(23)20-14-7-3-4-8-15(14)26-12-16(19)22/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H2,19,22)(H,20,23)/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 9035095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).