N-(4-bromophenyl)-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-amine

C21H16BrN3OS — CID 142316170

IUPACN-(4-bromophenyl)-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-amine
SMILESBrc1ccc(Nc2nnc(SCc3ccccc3-c3ccccc3)o2)cc1
InChIInChI=1S/C21H16BrN3OS/c22-17-10-12-18(13-11-17)23-20-24-25-21(26-20)27-14-16-8-4-5-9-19(16)15-6-2-1-3-7-15/h1-13H,14H2,(H,23,24)
InChIKeyMDVHCQLSPDROEZ-UHFFFAOYSA-N
MW438.35 g/mol
LogP6.53
Rot. Bonds6

About N-(4-bromophenyl)-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-amine

N-(4-bromophenyl)-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-amine (PubChem CID 142316170) has the molecular formula C21H16BrN3OS and a molecular weight of 438.35 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-amine
PubChem CID142316170
Molecular FormulaC21H16BrN3OS
Molecular Weight438.35 g/mol
Exact Mass437.02
IUPAC NameN-(4-bromophenyl)-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-amine
SMILESBrc1ccc(Nc2nnc(SCc3ccccc3-c3ccccc3)o2)cc1
InChIInChI=1S/C21H16BrN3OS/c22-17-10-12-18(13-11-17)23-20-24-25-21(26-20)27-14-16-8-4-5-9-19(16)15-6-2-1-3-7-15/h1-13H,14H2,(H,23,24)
InChIKeyMDVHCQLSPDROEZ-UHFFFAOYSA-N
XLogP6.53
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.35
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(4-bromophenyl)-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-amine (CID 142316170) is N-(4-bromophenyl)-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(4-bromophenyl)-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(4-bromophenyl)-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-amine is Brc1ccc(Nc2nnc(SCc3ccccc3-c3ccccc3)o2)cc1.
What is the InChIKey of N-(4-bromophenyl)-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is MDVHCQLSPDROEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3OS/c22-17-10-12-18(13-11-17)23-20-24-25-21(26-20)27-14-16-8-4-5-9-19(16)15-6-2-1-3-7-15/h1-13H,14H2,(H,23,24).
What are the key properties of N-(4-bromophenyl)-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-amine?
N-(4-bromophenyl)-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 438.35 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 142316170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).