1-[5-(4,5-dibromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine

C13H15Br2N3OS — CID 80538961

IUPAC1-[5-(4,5-dibromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
SMILESNC1(c2noc(-c3cc(Br)c(Br)s3)n2)CCCCCC1
InChIInChI=1S/C13H15Br2N3OS/c14-8-7-9(20-10(8)15)11-17-12(18-19-11)13(16)5-3-1-2-4-6-13/h7H,1-6,16H2
InChIKeyVVCZCYUDZBNWOY-UHFFFAOYSA-N
MW421.16 g/mol
LogP4.83
Rot. Bonds2

About 1-[5-(4,5-dibromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine

1-[5-(4,5-dibromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine (PubChem CID 80538961) has the molecular formula C13H15Br2N3OS and a molecular weight of 421.16 g/mol. Its IUPAC name is 1-[5-(4,5-dibromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine.

Molecular Properties

Compound Name1-[5-(4,5-dibromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
PubChem CID80538961
Molecular FormulaC13H15Br2N3OS
Molecular Weight421.16 g/mol
Exact Mass418.93
IUPAC Name1-[5-(4,5-dibromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
SMILESNC1(c2noc(-c3cc(Br)c(Br)s3)n2)CCCCCC1
InChIInChI=1S/C13H15Br2N3OS/c14-8-7-9(20-10(8)15)11-17-12(18-19-11)13(16)5-3-1-2-4-6-13/h7H,1-6,16H2
InChIKeyVVCZCYUDZBNWOY-UHFFFAOYSA-N
XLogP4.83
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.16
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61406799
1-[5-(4,5-dimethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 65238308
1-[5-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853372
1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855729
1-[5-(thiadiazol-5-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 65215428
1-[5-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61351714
1-[5-(5-methyl-4-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855214
1-[5-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120857310
1-[5-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860894
1-[5-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61354512
1-[5-(2,5-dichlorothiophen-3-yl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 107965364
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855098

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4,5-dibromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine?
The IUPAC name of 1-[5-(4,5-dibromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine (CID 80538961) is 1-[5-(4,5-dibromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine.
What is the SMILES notation for 1-[5-(4,5-dibromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine?
The canonical SMILES for 1-[5-(4,5-dibromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine is NC1(c2noc(-c3cc(Br)c(Br)s3)n2)CCCCCC1.
What is the InChIKey of 1-[5-(4,5-dibromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine?
The InChIKey is VVCZCYUDZBNWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2N3OS/c14-8-7-9(20-10(8)15)11-17-12(18-19-11)13(16)5-3-1-2-4-6-13/h7H,1-6,16H2.
What are the key properties of 1-[5-(4,5-dibromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine?
1-[5-(4,5-dibromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine has a molecular weight of 421.16 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,5-dibromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine is sourced from PubChem (CID 80538961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).