N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine

C8H7BrClN3OS — CID 106957989

IUPACN-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
SMILESClCc1nnc(NCc2cc(Br)cs2)o1
InChIInChI=1S/C8H7BrClN3OS/c9-5-1-6(15-4-5)3-11-8-13-12-7(2-10)14-8/h1,4H,2-3H2,(H,11,13)
InChIKeyUTWIHZMBIKYXEP-UHFFFAOYSA-N
MW308.59 g/mol
LogP3.24
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine

N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106957989) has the molecular formula C8H7BrClN3OS and a molecular weight of 308.59 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106957989
Molecular FormulaC8H7BrClN3OS
Molecular Weight308.59 g/mol
Exact Mass306.92
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
SMILESClCc1nnc(NCc2cc(Br)cs2)o1
InChIInChI=1S/C8H7BrClN3OS/c9-5-1-6(15-4-5)3-11-8-13-12-7(2-10)14-8/h1,4H,2-3H2,(H,11,13)
InChIKeyUTWIHZMBIKYXEP-UHFFFAOYSA-N
XLogP3.24
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.59
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106957991
5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 106962364
N-[(2-bromothiophen-3-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 131165776
N-[(4-bromothiophen-2-yl)methyl]-5-cyclopropyl-1,3,4-oxadiazol-2-amine
CID 115777283
5-(chloromethyl)-N-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 106957660
5-(chloromethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 106958251
5-(chloromethyl)-N-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 106957049
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-2,6-dichloroaniline
CID 28992923
5-(chloromethyl)-N-(pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 106956482
N-[(4-bromothiophen-2-yl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine
CID 105362665
N-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-fluoroaniline
CID 43438232
N-[(4-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 115912801

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine (CID 106957989) is N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine is ClCc1nnc(NCc2cc(Br)cs2)o1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is UTWIHZMBIKYXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClN3OS/c9-5-1-6(15-4-5)3-11-8-13-12-7(2-10)14-8/h1,4H,2-3H2,(H,11,13).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 308.59 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).