ethyl 1-[(2R)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate

C22H29N3O3S — CID 41434187

IUPACethyl 1-[(2R)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nccn2-c2cc(C)cc(C)c2)CC1
InChIInChI=1S/C22H29N3O3S/c1-5-28-21(27)18-6-9-24(10-7-18)20(26)17(4)29-22-23-8-11-25(22)19-13-15(2)12-16(3)14-19/h8,11-14,17-18H,5-7,9-10H2,1-4H3/t17-/m1/s1
InChIKeyAPOAAMKDVCVDCA-QGZVFWFLSA-N
MW415.56 g/mol
LogP3.77
Rot. Bonds6

About ethyl 1-[(2R)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate

ethyl 1-[(2R)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate (PubChem CID 41434187) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is ethyl 1-[(2R)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
PubChem CID41434187
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Nameethyl 1-[(2R)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nccn2-c2cc(C)cc(C)c2)CC1
InChIInChI=1S/C22H29N3O3S/c1-5-28-21(27)18-6-9-24(10-7-18)20(26)17(4)29-22-23-8-11-25(22)19-13-15(2)12-16(3)14-19/h8,11-14,17-18H,5-7,9-10H2,1-4H3/t17-/m1/s1
InChIKeyAPOAAMKDVCVDCA-QGZVFWFLSA-N
XLogP3.77
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 46691402
(2S)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 41434180
ethyl 1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate
CID 40812923
1-(azepan-1-yl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropan-1-one
CID 46617564
(2S)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N,N-dimethylpropanamide
CID 40654380
(2R)-2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 41424818
ethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 42972903
ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 42972473
ethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate
CID 27778867
ethyl 1-[2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 43024022
ethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 42894798
ethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate
CID 42972638

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2R)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate (CID 41434187) is ethyl 1-[(2R)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nccn2-c2cc(C)cc(C)c2)CC1.
What is the InChIKey of ethyl 1-[(2R)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate?
The InChIKey is APOAAMKDVCVDCA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-5-28-21(27)18-6-9-24(10-7-18)20(26)17(4)29-22-23-8-11-25(22)19-13-15(2)12-16(3)14-19/h8,11-14,17-18H,5-7,9-10H2,1-4H3/t17-/m1/s1.
What are the key properties of ethyl 1-[(2R)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate?
ethyl 1-[(2R)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 41434187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).