3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole

C14H16BrN3OS — CID 66039444

IUPAC3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
SMILESBrc1ccc(SCc2noc(CC3CCNC3)n2)cc1
InChIInChI=1S/C14H16BrN3OS/c15-11-1-3-12(4-2-11)20-9-13-17-14(19-18-13)7-10-5-6-16-8-10/h1-4,10,16H,5-9H2
InChIKeyPOHDLGWVZDFZFM-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.28
Rot. Bonds5

About 3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole

3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole (PubChem CID 66039444) has the molecular formula C14H16BrN3OS and a molecular weight of 354.27 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
PubChem CID66039444
Molecular FormulaC14H16BrN3OS
Molecular Weight354.27 g/mol
Exact Mass353.02
IUPAC Name3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
SMILESBrc1ccc(SCc2noc(CC3CCNC3)n2)cc1
InChIInChI=1S/C14H16BrN3OS/c15-11-1-3-12(4-2-11)20-9-13-17-14(19-18-13)7-10-5-6-16-8-10/h1-4,10,16H,5-9H2
InChIKeyPOHDLGWVZDFZFM-UHFFFAOYSA-N
XLogP3.28
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole (CID 66039444) is 3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole is Brc1ccc(SCc2noc(CC3CCNC3)n2)cc1.
What is the InChIKey of 3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is POHDLGWVZDFZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS/c15-11-1-3-12(4-2-11)20-9-13-17-14(19-18-13)7-10-5-6-16-8-10/h1-4,10,16H,5-9H2.
What are the key properties of 3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole?
3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 354.27 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 66039444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).