(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 3-bromoadamantane-1-carboxylate

C18H19BrN2O3S — CID 55449102

IUPAC(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 3-bromoadamantane-1-carboxylate
SMILESO=C(OCc1noc(-c2cccs2)n1)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C18H19BrN2O3S/c19-18-7-11-4-12(8-18)6-17(5-11,10-18)16(22)23-9-14-20-15(24-21-14)13-2-1-3-25-13/h1-3,11-12H,4-10H2
InChIKeyGDJWHCNVCNDLJU-UHFFFAOYSA-N
MW423.33 g/mol
LogP4.58
Rot. Bonds4

About (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 3-bromoadamantane-1-carboxylate

(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 3-bromoadamantane-1-carboxylate (PubChem CID 55449102) has the molecular formula C18H19BrN2O3S and a molecular weight of 423.33 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 3-bromoadamantane-1-carboxylate
PubChem CID55449102
Molecular FormulaC18H19BrN2O3S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC Name(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 3-bromoadamantane-1-carboxylate
SMILESO=C(OCc1noc(-c2cccs2)n1)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C18H19BrN2O3S/c19-18-7-11-4-12(8-18)6-17(5-11,10-18)16(22)23-9-14-20-15(24-21-14)13-2-1-3-25-13/h1-3,11-12H,4-10H2
InChIKeyGDJWHCNVCNDLJU-UHFFFAOYSA-N
XLogP4.58
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 3-bromoadamantane-1-carboxylate?
The IUPAC name of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 3-bromoadamantane-1-carboxylate (CID 55449102) is (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 3-bromoadamantane-1-carboxylate.
What is the SMILES notation for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 3-bromoadamantane-1-carboxylate?
The canonical SMILES for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 3-bromoadamantane-1-carboxylate is O=C(OCc1noc(-c2cccs2)n1)C12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 3-bromoadamantane-1-carboxylate?
The InChIKey is GDJWHCNVCNDLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S/c19-18-7-11-4-12(8-18)6-17(5-11,10-18)16(22)23-9-14-20-15(24-21-14)13-2-1-3-25-13/h1-3,11-12H,4-10H2.
What are the key properties of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 3-bromoadamantane-1-carboxylate?
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 3-bromoadamantane-1-carboxylate has a molecular weight of 423.33 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 55449102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).