1-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine

C15H18BrN3OS — CID 80726258

IUPAC1-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCC1(CNCc2nnc(-c3ccccc3Br)o2)CCCS1
InChIInChI=1S/C15H18BrN3OS/c1-15(7-4-8-21-15)10-17-9-13-18-19-14(20-13)11-5-2-3-6-12(11)16/h2-3,5-6,17H,4,7-10H2,1H3
InChIKeyUBWORQTZNYEVKB-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.87
Rot. Bonds5

About 1-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine

1-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine (PubChem CID 80726258) has the molecular formula C15H18BrN3OS and a molecular weight of 368.30 g/mol. Its IUPAC name is 1-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine
PubChem CID80726258
Molecular FormulaC15H18BrN3OS
Molecular Weight368.30 g/mol
Exact Mass367.04
IUPAC Name1-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCC1(CNCc2nnc(-c3ccccc3Br)o2)CCCS1
InChIInChI=1S/C15H18BrN3OS/c1-15(7-4-8-21-15)10-17-9-13-18-19-14(20-13)11-5-2-3-6-12(11)16/h2-3,5-6,17H,4,7-10H2,1H3
InChIKeyUBWORQTZNYEVKB-UHFFFAOYSA-N
XLogP3.87
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The IUPAC name of 1-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine (CID 80726258) is 1-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The canonical SMILES for 1-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine is CC1(CNCc2nnc(-c3ccccc3Br)o2)CCCS1.
What is the InChIKey of 1-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The InChIKey is UBWORQTZNYEVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3OS/c1-15(7-4-8-21-15)10-17-9-13-18-19-14(20-13)11-5-2-3-6-12(11)16/h2-3,5-6,17H,4,7-10H2,1H3.
What are the key properties of 1-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine?
1-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine has a molecular weight of 368.30 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(2-methylthiolan-2-yl)methyl]methanamine is sourced from PubChem (CID 80726258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).