N-[(3R,4S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclobutanecarboxamide

C17H28N4O2S — CID 72857325

IUPACN-[(3R,4S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclobutanecarboxamide
SMILESCSCc1noc(CN2C[C@H](NC(=O)C3CCC3)[C@@H](C(C)C)C2)n1
InChIInChI=1S/C17H28N4O2S/c1-11(2)13-7-21(9-16-19-15(10-24-3)20-23-16)8-14(13)18-17(22)12-5-4-6-12/h11-14H,4-10H2,1-3H3,(H,18,22)/t13-,14+/m1/s1
InChIKeyLLOZCKUSHGDFHT-KGLIPLIRSA-N
MW352.50 g/mol
LogP2.31
Rot. Bonds7

About N-[(3R,4S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclobutanecarboxamide

N-[(3R,4S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclobutanecarboxamide (PubChem CID 72857325) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[(3R,4S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclobutanecarboxamide
PubChem CID72857325
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC NameN-[(3R,4S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclobutanecarboxamide
SMILESCSCc1noc(CN2C[C@H](NC(=O)C3CCC3)[C@@H](C(C)C)C2)n1
InChIInChI=1S/C17H28N4O2S/c1-11(2)13-7-21(9-16-19-15(10-24-3)20-23-16)8-14(13)18-17(22)12-5-4-6-12/h11-14H,4-10H2,1-3H3,(H,18,22)/t13-,14+/m1/s1
InChIKeyLLOZCKUSHGDFHT-KGLIPLIRSA-N
XLogP2.31
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S,4R)-4-cyclopropyl-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]cyclobutanecarboxamide
CID 133128736
N-[(3R,4S)-4-cyclopropyl-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]cyclobutanecarboxamide;hydrochloride
CID 154899606
1-(cyclopentanecarbonyl)-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 72936545
1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone
CID 95728184
(3S,4S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72869683
N-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]cyclobutanecarboxamide
CID 163357665
N-[(3S,4R)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropanesulfonamide
CID 133128421
(3S)-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxamide
CID 97188840
(2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane
CID 124757493
methyl (3S)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylate
CID 79038420
3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 62691902
4-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63346150

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(3R,4S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclobutanecarboxamide (CID 72857325) is N-[(3R,4S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(3R,4S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(3R,4S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclobutanecarboxamide is CSCc1noc(CN2C[C@H](NC(=O)C3CCC3)[C@@H](C(C)C)C2)n1.
What is the InChIKey of N-[(3R,4S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclobutanecarboxamide?
The InChIKey is LLOZCKUSHGDFHT-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-11(2)13-7-21(9-16-19-15(10-24-3)20-23-16)8-14(13)18-17(22)12-5-4-6-12/h11-14H,4-10H2,1-3H3,(H,18,22)/t13-,14+/m1/s1.
What are the key properties of N-[(3R,4S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclobutanecarboxamide?
N-[(3R,4S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclobutanecarboxamide has a molecular weight of 352.50 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 72857325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).