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

C9H9BrClN3OS — CID 106957991

IUPACN-[(4-bromothiophen-2-yl)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
SMILESClCCc1nnc(NCc2cc(Br)cs2)o1
InChIInChI=1S/C9H9BrClN3OS/c10-6-3-7(16-5-6)4-12-9-14-13-8(15-9)1-2-11/h3,5H,1-2,4H2,(H,12,14)
InChIKeyNPTOSCBNBZYHOW-UHFFFAOYSA-N
MW322.62 g/mol
LogP3.29
Rot. Bonds5

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

N-[(4-bromothiophen-2-yl)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106957991) has the molecular formula C9H9BrClN3OS and a molecular weight of 322.62 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106957991
Molecular FormulaC9H9BrClN3OS
Molecular Weight322.62 g/mol
Exact Mass320.93
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
SMILESClCCc1nnc(NCc2cc(Br)cs2)o1
InChIInChI=1S/C9H9BrClN3OS/c10-6-3-7(16-5-6)4-12-9-14-13-8(15-9)1-2-11/h3,5H,1-2,4H2,(H,12,14)
InChIKeyNPTOSCBNBZYHOW-UHFFFAOYSA-N
XLogP3.29
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.62
LogP ≤ 53.29
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-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 106962364
N-[(4-bromothiophen-2-yl)methyl]-5-cyclopropyl-1,3,4-oxadiazol-2-amine
CID 115777283
N-[(2-bromothiophen-3-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 131165776
5-(2-chloroethyl)-N-[(2-ethylphenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 106957914
5-(2-chloroethyl)-N-propyl-1,3,4-oxadiazol-2-amine
CID 106956296
N-(4-bromo-2-chlorophenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956559
N-(5-bromo-2-fluorophenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956705
N-(4-bromo-3,5-dimethylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 107581526
5-(2-chloroethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 106957280
5-(2-chloroethyl)-N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106957536
5-(2-chloroethyl)-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106052181

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine (CID 106957991) is N-[(4-bromothiophen-2-yl)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine is ClCCc1nnc(NCc2cc(Br)cs2)o1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is NPTOSCBNBZYHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClN3OS/c10-6-3-7(16-5-6)4-12-9-14-13-8(15-9)1-2-11/h3,5H,1-2,4H2,(H,12,14).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine?
N-[(4-bromothiophen-2-yl)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 322.62 g/mol, XLogP of 3.29, 5 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-(2-chloroethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).