N-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(oxolan-2-yl)-N-(thiophen-2-ylmethyl)methanamine

C17H18BrN3O2S2 — CID 42921610

IUPACN-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(oxolan-2-yl)-N-(thiophen-2-ylmethyl)methanamine
SMILESBrc1ccc(-c2nnc(CN(Cc3cccs3)CC3CCCO3)o2)s1
InChIInChI=1S/C17H18BrN3O2S2/c18-15-6-5-14(25-15)17-20-19-16(23-17)11-21(9-12-3-1-7-22-12)10-13-4-2-8-24-13/h2,4-6,8,12H,1,3,7,9-11H2
InChIKeyMHWKOBFDEKSYSD-UHFFFAOYSA-N
MW440.39 g/mol
LogP4.80
Rot. Bonds7

About N-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(oxolan-2-yl)-N-(thiophen-2-ylmethyl)methanamine

N-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(oxolan-2-yl)-N-(thiophen-2-ylmethyl)methanamine (PubChem CID 42921610) has the molecular formula C17H18BrN3O2S2 and a molecular weight of 440.39 g/mol. Its IUPAC name is N-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(oxolan-2-yl)-N-(thiophen-2-ylmethyl)methanamine.

Molecular Properties

Compound NameN-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(oxolan-2-yl)-N-(thiophen-2-ylmethyl)methanamine
PubChem CID42921610
Molecular FormulaC17H18BrN3O2S2
Molecular Weight440.39 g/mol
Exact Mass439.00
IUPAC NameN-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(oxolan-2-yl)-N-(thiophen-2-ylmethyl)methanamine
SMILESBrc1ccc(-c2nnc(CN(Cc3cccs3)CC3CCCO3)o2)s1
InChIInChI=1S/C17H18BrN3O2S2/c18-15-6-5-14(25-15)17-20-19-16(23-17)11-21(9-12-3-1-7-22-12)10-13-4-2-8-24-13/h2,4-6,8,12H,1,3,7,9-11H2
InChIKeyMHWKOBFDEKSYSD-UHFFFAOYSA-N
XLogP4.80
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(oxolan-2-yl)-N-(thiophen-2-ylmethyl)methanamine?
The IUPAC name of N-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(oxolan-2-yl)-N-(thiophen-2-ylmethyl)methanamine (CID 42921610) is N-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(oxolan-2-yl)-N-(thiophen-2-ylmethyl)methanamine.
What is the SMILES notation for N-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(oxolan-2-yl)-N-(thiophen-2-ylmethyl)methanamine?
The canonical SMILES for N-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(oxolan-2-yl)-N-(thiophen-2-ylmethyl)methanamine is Brc1ccc(-c2nnc(CN(Cc3cccs3)CC3CCCO3)o2)s1.
What is the InChIKey of N-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(oxolan-2-yl)-N-(thiophen-2-ylmethyl)methanamine?
The InChIKey is MHWKOBFDEKSYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2S2/c18-15-6-5-14(25-15)17-20-19-16(23-17)11-21(9-12-3-1-7-22-12)10-13-4-2-8-24-13/h2,4-6,8,12H,1,3,7,9-11H2.
What are the key properties of N-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(oxolan-2-yl)-N-(thiophen-2-ylmethyl)methanamine?
N-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(oxolan-2-yl)-N-(thiophen-2-ylmethyl)methanamine has a molecular weight of 440.39 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(oxolan-2-yl)-N-(thiophen-2-ylmethyl)methanamine is sourced from PubChem (CID 42921610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).