2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-(furan-2-yl)-1,3,4-oxadiazole

C14H12N4O2S — CID 71068243

IUPAC2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-(furan-2-yl)-1,3,4-oxadiazole
SMILESC1=CC2N=C(CSc3nnc(-c4ccco4)o3)NC2C=C1
InChIInChI=1S/C14H12N4O2S/c1-2-5-10-9(4-1)15-12(16-10)8-21-14-18-17-13(20-14)11-6-3-7-19-11/h1-7,9-10H,8H2,(H,15,16)
InChIKeyNABUSQOWUMTLPZ-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.29
Rot. Bonds4

About 2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-(furan-2-yl)-1,3,4-oxadiazole

2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-(furan-2-yl)-1,3,4-oxadiazole (PubChem CID 71068243) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-(furan-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-(furan-2-yl)-1,3,4-oxadiazole
PubChem CID71068243
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-(furan-2-yl)-1,3,4-oxadiazole
SMILESC1=CC2N=C(CSc3nnc(-c4ccco4)o3)NC2C=C1
InChIInChI=1S/C14H12N4O2S/c1-2-5-10-9(4-1)15-12(16-10)8-21-14-18-17-13(20-14)11-6-3-7-19-11/h1-7,9-10H,8H2,(H,15,16)
InChIKeyNABUSQOWUMTLPZ-UHFFFAOYSA-N
XLogP2.29
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-(furan-2-yl)-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-pyridin-2-yl-1,3,4-oxadiazole
CID 71068235
2-(furan-2-yl)-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 134066521
6-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 18130562
2-(furan-2-yl)-5-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3,4-dimethylphenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 51066084
2-(furan-2-yl)-5-(phenanthridin-6-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 18197019
ethyl (4R)-6-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8852866
2-(3,5-dimethoxyphenyl)-5-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7683396
ethyl 4-ethyl-6-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18777682
2-(furan-2-yl)-5-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 17401686
S-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]] N,N-diethylcarbamothioate
CID 5227526
2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 46552334
2-(furan-2-yl)-5-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 135569596

Frequently Asked Questions

What is the IUPAC name of 2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-(furan-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-(furan-2-yl)-1,3,4-oxadiazole (CID 71068243) is 2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-(furan-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-(furan-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-(furan-2-yl)-1,3,4-oxadiazole is C1=CC2N=C(CSc3nnc(-c4ccco4)o3)NC2C=C1.
What is the InChIKey of 2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-(furan-2-yl)-1,3,4-oxadiazole?
The InChIKey is NABUSQOWUMTLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-2-5-10-9(4-1)15-12(16-10)8-21-14-18-17-13(20-14)11-6-3-7-19-11/h1-7,9-10H,8H2,(H,15,16).
What are the key properties of 2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-(furan-2-yl)-1,3,4-oxadiazole?
2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-(furan-2-yl)-1,3,4-oxadiazole has a molecular weight of 300.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-(furan-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 71068243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).