3-[(2-bromophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

C14H16BrN3OS — CID 66144995

IUPAC3-[(2-bromophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(CSc3ccccc3Br)no2)CCNC1
InChIInChI=1S/C14H16BrN3OS/c1-14(6-7-16-9-14)13-17-12(18-19-13)8-20-11-5-3-2-4-10(11)15/h2-5,16H,6-9H2,1H3
InChIKeyXQFYHWXUZODTOA-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.38
Rot. Bonds4

About 3-[(2-bromophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

3-[(2-bromophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 66144995) has the molecular formula C14H16BrN3OS and a molecular weight of 354.27 g/mol. Its IUPAC name is 3-[(2-bromophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-bromophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID66144995
Molecular FormulaC14H16BrN3OS
Molecular Weight354.27 g/mol
Exact Mass353.02
IUPAC Name3-[(2-bromophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(CSc3ccccc3Br)no2)CCNC1
InChIInChI=1S/C14H16BrN3OS/c1-14(6-7-16-9-14)13-17-12(18-19-13)8-20-11-5-3-2-4-10(11)15/h2-5,16H,6-9H2,1H3
InChIKeyXQFYHWXUZODTOA-UHFFFAOYSA-N
XLogP3.38
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-bromophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 66144995) is 3-[(2-bromophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-bromophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-bromophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is CC1(c2nc(CSc3ccccc3Br)no2)CCNC1.
What is the InChIKey of 3-[(2-bromophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is XQFYHWXUZODTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS/c1-14(6-7-16-9-14)13-17-12(18-19-13)8-20-11-5-3-2-4-10(11)15/h2-5,16H,6-9H2,1H3.
What are the key properties of 3-[(2-bromophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-[(2-bromophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 354.27 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 66144995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).