3-(butan-2-ylsulfanylmethyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole

C14H25N3OS — CID 65137263

IUPAC3-(butan-2-ylsulfanylmethyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCCCC1(c2nc(CSC(C)CC)no2)CCNC1
InChIInChI=1S/C14H25N3OS/c1-4-6-14(7-8-15-10-14)13-16-12(17-18-13)9-19-11(3)5-2/h11,15H,4-10H2,1-3H3
InChIKeyWTPXWOUAYXYCOA-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.13
Rot. Bonds7

About 3-(butan-2-ylsulfanylmethyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole

3-(butan-2-ylsulfanylmethyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 65137263) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is 3-(butan-2-ylsulfanylmethyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(butan-2-ylsulfanylmethyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID65137263
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name3-(butan-2-ylsulfanylmethyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCCCC1(c2nc(CSC(C)CC)no2)CCNC1
InChIInChI=1S/C14H25N3OS/c1-4-6-14(7-8-15-10-14)13-16-12(17-18-13)9-19-11(3)5-2/h11,15H,4-10H2,1-3H3
InChIKeyWTPXWOUAYXYCOA-UHFFFAOYSA-N
XLogP3.13
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylsulfanylmethyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(butan-2-ylsulfanylmethyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 65137263) is 3-(butan-2-ylsulfanylmethyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(butan-2-ylsulfanylmethyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(butan-2-ylsulfanylmethyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole is CCCC1(c2nc(CSC(C)CC)no2)CCNC1.
What is the InChIKey of 3-(butan-2-ylsulfanylmethyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is WTPXWOUAYXYCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-4-6-14(7-8-15-10-14)13-16-12(17-18-13)9-19-11(3)5-2/h11,15H,4-10H2,1-3H3.
What are the key properties of 3-(butan-2-ylsulfanylmethyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-(butan-2-ylsulfanylmethyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 283.44 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylsulfanylmethyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 65137263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).