[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone

C14H21NO3S2 — CID 70724106

IUPAC[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone
SMILESCCSc1ccc(C(=O)N2CC[C@](O)(CC)[C@H](O)C2)s1
InChIInChI=1S/C14H21NO3S2/c1-3-14(18)7-8-15(9-11(14)16)13(17)10-5-6-12(20-10)19-4-2/h5-6,11,16,18H,3-4,7-9H2,1-2H3/t11-,14-/m1/s1
InChIKeyXKVXFJPCEMISTB-BXUZGUMPSA-N
MW315.46 g/mol
LogP2.21
Rot. Bonds4

About [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone

[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone (PubChem CID 70724106) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone
PubChem CID70724106
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Name[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone
SMILESCCSc1ccc(C(=O)N2CC[C@](O)(CC)[C@H](O)C2)s1
InChIInChI=1S/C14H21NO3S2/c1-3-14(18)7-8-15(9-11(14)16)13(17)10-5-6-12(20-10)19-4-2/h5-6,11,16,18H,3-4,7-9H2,1-2H3/t11-,14-/m1/s1
InChIKeyXKVXFJPCEMISTB-BXUZGUMPSA-N
XLogP2.21
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone with MolForge

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Related Compounds

(3-Ethylthiophen-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
CID 53619016
[4-(2-Hydroxybutyl)piperazin-1-yl]-(3-propan-2-ylthiophen-2-yl)methanone
CID 53620365
(3-Ethylthiophen-2-yl)-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
CID 53622381
(3-Ethylthiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779929
(1R*,3S*)-7-{[5-(ethylthio)-2-thienyl]carbonyl}-7-azaspiro[3.5]nonane-1,3-diol
CID 70710579
(3R*,4S*)-1-{[5-(ethylthio)-2-thienyl]carbonyl}-3,4-dimethylpiperidin-4-ol
CID 70743196
(3R*,4R*)-4-ethyl-1-(3-thienylcarbonyl)piperidine-3,4-diol
CID 70788182
[4-(2-Hydroxy-2-methylpropyl)piperazin-1-yl]-(3-methylsulfanylthiophen-2-yl)methanone
CID 71878239
[3-(Dimethylamino)-1-(thiophene-2-carbonyl)piperidin-4-YL]methanol
CID 110197492
2,6-Dimethyl-4-[(3-methyl-2-thienyl)carbonyl]morpholine
CID 3613816
(3S*,4R*)-4-(hydroxymethyl)-1-[(5-isopropyl-3-thienyl)carbonyl]-3-piperidinol
CID 56905783
(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[(5-methyl-3-thienyl)carbonyl]-4-piperidinol
CID 72929651

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone?
The IUPAC name of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone (CID 70724106) is [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone.
What is the SMILES notation for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone?
The canonical SMILES for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone is CCSc1ccc(C(=O)N2CC[C@](O)(CC)[C@H](O)C2)s1.
What is the InChIKey of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone?
The InChIKey is XKVXFJPCEMISTB-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-3-14(18)7-8-15(9-11(14)16)13(17)10-5-6-12(20-10)19-4-2/h5-6,11,16,18H,3-4,7-9H2,1-2H3/t11-,14-/m1/s1.
What are the key properties of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone?
[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone has a molecular weight of 315.46 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone is sourced from PubChem (CID 70724106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).