5-[1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole

C14H23N3OS2 — CID 56708926

IUPAC5-[1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(C2CCCN2C2CSCCSC2)n1
InChIInChI=1S/C14H23N3OS2/c1-10(2)13-15-14(18-16-13)12-4-3-5-17(12)11-8-19-6-7-20-9-11/h10-12H,3-9H2,1-2H3
InChIKeyZCHQBNKDWLJISN-UHFFFAOYSA-N
MW313.49 g/mol
LogP3.18
Rot. Bonds3

About 5-[1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 56708926) has the molecular formula C14H23N3OS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 5-[1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID56708926
Molecular FormulaC14H23N3OS2
Molecular Weight313.49 g/mol
Exact Mass313.13
IUPAC Name5-[1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(C2CCCN2C2CSCCSC2)n1
InChIInChI=1S/C14H23N3OS2/c1-10(2)13-15-14(18-16-13)12-4-3-5-17(12)11-8-19-6-7-20-9-11/h10-12H,3-9H2,1-2H3
InChIKeyZCHQBNKDWLJISN-UHFFFAOYSA-N
XLogP3.18
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole with MolForge

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Related Compounds

1-[4-[(2R)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 95128370
2-(methylamino)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 56862607
N-cyclopentyl-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
CID 70772545
5-(1-ethylsulfonylpiperidin-2-yl)-3-propan-2-yl-1,2,4-oxadiazole
CID 56728159
[(2S)-1-methylsulfonylpyrrolidin-2-yl]-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 131930930
5-[(2S)-1-(3-methoxypyrazin-2-yl)pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 134701097
6-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 134700083
3-propan-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53204191
5-phenyl-3-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole
CID 134707242
3-propan-2-yl-5-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 91653847
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-[(2R)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 96572309
(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 154823234

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 56708926) is 5-[1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(C2CCCN2C2CSCCSC2)n1.
What is the InChIKey of 5-[1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is ZCHQBNKDWLJISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS2/c1-10(2)13-15-14(18-16-13)12-4-3-5-17(12)11-8-19-6-7-20-9-11/h10-12H,3-9H2,1-2H3.
What are the key properties of 5-[1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 313.49 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 56708926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).