2-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine

C13H15N5OS — CID 115979966

IUPAC2-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine
SMILESCCCc1nc(CSc2nc3ccc(N)cc3[nH]2)no1
InChIInChI=1S/C13H15N5OS/c1-2-3-12-17-11(18-19-12)7-20-13-15-9-5-4-8(14)6-10(9)16-13/h4-6H,2-3,7,14H2,1H3,(H,15,16)
InChIKeyRBWQIBIYGVODNR-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.77
Rot. Bonds5

About 2-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine

2-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine (PubChem CID 115979966) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine
PubChem CID115979966
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name2-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine
SMILESCCCc1nc(CSc2nc3ccc(N)cc3[nH]2)no1
InChIInChI=1S/C13H15N5OS/c1-2-3-12-17-11(18-19-12)7-20-13-15-9-5-4-8(14)6-10(9)16-13/h4-6H,2-3,7,14H2,1H3,(H,15,16)
InChIKeyRBWQIBIYGVODNR-UHFFFAOYSA-N
XLogP2.77
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole
CID 30469751
N-ethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
CID 46995525
2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine
CID 104808127
2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 61358076
2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 102878442
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79141342
2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 112645813
2-prop-2-enylsulfanyl-3H-benzimidazol-5-amine
CID 84617420
3-[3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)propanamide
CID 50811981
2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine
CID 112645835
4-chloro-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79134181

Frequently Asked Questions

What is the IUPAC name of 2-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine (CID 115979966) is 2-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine is CCCc1nc(CSc2nc3ccc(N)cc3[nH]2)no1.
What is the InChIKey of 2-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine?
The InChIKey is RBWQIBIYGVODNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-2-3-12-17-11(18-19-12)7-20-13-15-9-5-4-8(14)6-10(9)16-13/h4-6H,2-3,7,14H2,1H3,(H,15,16).
What are the key properties of 2-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine?
2-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine has a molecular weight of 289.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 115979966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).