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

C8H7BrClN3OS — CID 131165776

IUPACN-[(2-bromothiophen-3-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
SMILESClCc1nnc(NCc2ccsc2Br)o1
InChIInChI=1S/C8H7BrClN3OS/c9-7-5(1-2-15-7)4-11-8-13-12-6(3-10)14-8/h1-2H,3-4H2,(H,11,13)
InChIKeyWCZFOCAVQNLGAK-UHFFFAOYSA-N
MW308.59 g/mol
LogP3.24
Rot. Bonds4

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

N-[(2-bromothiophen-3-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 131165776) has the molecular formula C8H7BrClN3OS and a molecular weight of 308.59 g/mol. Its IUPAC name is N-[(2-bromothiophen-3-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[(2-bromothiophen-3-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
PubChem CID131165776
Molecular FormulaC8H7BrClN3OS
Molecular Weight308.59 g/mol
Exact Mass306.92
IUPAC NameN-[(2-bromothiophen-3-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
SMILESClCc1nnc(NCc2ccsc2Br)o1
InChIInChI=1S/C8H7BrClN3OS/c9-7-5(1-2-15-7)4-11-8-13-12-6(3-10)14-8/h1-2H,3-4H2,(H,11,13)
InChIKeyWCZFOCAVQNLGAK-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'}

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 106957989
5-(chloromethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 106958251
5-(chloromethyl)-N-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 106957660
N-[(4-bromothiophen-2-yl)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106957991
N-[(2-bromothiophen-3-yl)methyl]pyrimidin-2-amine
CID 130670486
5-(chloromethyl)-N-(pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 106956482
5-(chloromethyl)-N-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 106957049
5-(2-chloroethyl)-N-[(2-ethylphenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 106957914
5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 106962364
N-[(2-bromothiophen-3-yl)methyl]-2-methylpropan-2-amine
CID 121367771
N-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 106956428
5-(ethylaminomethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 106963515

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromothiophen-3-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[(2-bromothiophen-3-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine (CID 131165776) is N-[(2-bromothiophen-3-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[(2-bromothiophen-3-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[(2-bromothiophen-3-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine is ClCc1nnc(NCc2ccsc2Br)o1.
What is the InChIKey of N-[(2-bromothiophen-3-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is WCZFOCAVQNLGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClN3OS/c9-7-5(1-2-15-7)4-11-8-13-12-6(3-10)14-8/h1-2H,3-4H2,(H,11,13).
What are the key properties of N-[(2-bromothiophen-3-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
N-[(2-bromothiophen-3-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-[(2-bromothiophen-3-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 131165776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).