ethyl 3-[[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carbonyl]amino]propanoate

C22H28N4O3S — CID 50834361

IUPACethyl 3-[[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C1CCCN(c2nccnc2Sc2ccc(C)cc2)C1
InChIInChI=1S/C22H28N4O3S/c1-3-29-19(27)10-11-24-21(28)17-5-4-14-26(15-17)20-22(25-13-12-23-20)30-18-8-6-16(2)7-9-18/h6-9,12-13,17H,3-5,10-11,14-15H2,1-2H3,(H,24,28)
InChIKeyFZUWPYGRVXWLIT-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.22
Rot. Bonds8

About ethyl 3-[[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carbonyl]amino]propanoate

ethyl 3-[[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carbonyl]amino]propanoate (PubChem CID 50834361) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is ethyl 3-[[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carbonyl]amino]propanoate
PubChem CID50834361
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Nameethyl 3-[[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C1CCCN(c2nccnc2Sc2ccc(C)cc2)C1
InChIInChI=1S/C22H28N4O3S/c1-3-29-19(27)10-11-24-21(28)17-5-4-14-26(15-17)20-22(25-13-12-23-20)30-18-8-6-16(2)7-9-18/h6-9,12-13,17H,3-5,10-11,14-15H2,1-2H3,(H,24,28)
InChIKeyFZUWPYGRVXWLIT-UHFFFAOYSA-N
XLogP3.22
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carbonyl]amino]propanoate 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

1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide
CID 46392303
N-(3-methylbutyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834261
N-(3-methoxypropyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392307
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 92884265
(3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 92897061
(3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884191
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 92884231
N-cyclopropyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392301
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 92884183
(3S)-N-[(4-methylphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 92884309
(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897095
(3S)-N-(4-ethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884205

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carbonyl]amino]propanoate (CID 50834361) is ethyl 3-[[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)C1CCCN(c2nccnc2Sc2ccc(C)cc2)C1.
What is the InChIKey of ethyl 3-[[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carbonyl]amino]propanoate?
The InChIKey is FZUWPYGRVXWLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-3-29-19(27)10-11-24-21(28)17-5-4-14-26(15-17)20-22(25-13-12-23-20)30-18-8-6-16(2)7-9-18/h6-9,12-13,17H,3-5,10-11,14-15H2,1-2H3,(H,24,28).
What are the key properties of ethyl 3-[[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carbonyl]amino]propanoate?
ethyl 3-[[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carbonyl]amino]propanoate has a molecular weight of 428.56 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 50834361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).