3-(3-bromothiophen-2-yl)-5-[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropyl]-1,2,4-oxadiazole

C12H9BrN4OS — CID 136585288

IUPAC3-(3-bromothiophen-2-yl)-5-[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropyl]-1,2,4-oxadiazole
SMILESBrc1ccsc1-c1noc([C@@H]2C[C@H]2c2cnc[nH]2)n1
InChIInChI=1S/C12H9BrN4OS/c13-8-1-2-19-10(8)11-16-12(18-17-11)7-3-6(7)9-4-14-5-15-9/h1-2,4-7H,3H2,(H,14,15)/t6-,7-/m1/s1
InChIKeyPOVNGEJTPCKILQ-RNFRBKRXSA-N
MW337.20 g/mol
LogP3.55
Rot. Bonds3

About 3-(3-bromothiophen-2-yl)-5-[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropyl]-1,2,4-oxadiazole

3-(3-bromothiophen-2-yl)-5-[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropyl]-1,2,4-oxadiazole (PubChem CID 136585288) has the molecular formula C12H9BrN4OS and a molecular weight of 337.20 g/mol. Its IUPAC name is 3-(3-bromothiophen-2-yl)-5-[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromothiophen-2-yl)-5-[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropyl]-1,2,4-oxadiazole
PubChem CID136585288
Molecular FormulaC12H9BrN4OS
Molecular Weight337.20 g/mol
Exact Mass335.97
IUPAC Name3-(3-bromothiophen-2-yl)-5-[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropyl]-1,2,4-oxadiazole
SMILESBrc1ccsc1-c1noc([C@@H]2C[C@H]2c2cnc[nH]2)n1
InChIInChI=1S/C12H9BrN4OS/c13-8-1-2-19-10(8)11-16-12(18-17-11)7-3-6(7)9-4-14-5-15-9/h1-2,4-7H,3H2,(H,14,15)/t6-,7-/m1/s1
InChIKeyPOVNGEJTPCKILQ-RNFRBKRXSA-N
XLogP3.55
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromothiophen-2-yl)-5-[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromothiophen-2-yl)-5-[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropyl]-1,2,4-oxadiazole (CID 136585288) is 3-(3-bromothiophen-2-yl)-5-[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromothiophen-2-yl)-5-[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromothiophen-2-yl)-5-[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropyl]-1,2,4-oxadiazole is Brc1ccsc1-c1noc([C@@H]2C[C@H]2c2cnc[nH]2)n1.
What is the InChIKey of 3-(3-bromothiophen-2-yl)-5-[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropyl]-1,2,4-oxadiazole?
The InChIKey is POVNGEJTPCKILQ-RNFRBKRXSA-N. The full InChI is InChI=1S/C12H9BrN4OS/c13-8-1-2-19-10(8)11-16-12(18-17-11)7-3-6(7)9-4-14-5-15-9/h1-2,4-7H,3H2,(H,14,15)/t6-,7-/m1/s1.
What are the key properties of 3-(3-bromothiophen-2-yl)-5-[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropyl]-1,2,4-oxadiazole?
3-(3-bromothiophen-2-yl)-5-[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropyl]-1,2,4-oxadiazole has a molecular weight of 337.20 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromothiophen-2-yl)-5-[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropyl]-1,2,4-oxadiazole is sourced from PubChem (CID 136585288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).