N-[4-(chloromethyl)-2-pyridinyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-amine

C16H13ClN6O — CID 129245539

IUPACN-[4-(chloromethyl)-2-pyridinyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-amine
SMILESCc1noc(-c2ccc3nc(Nc4cc(CCl)ccn4)[nH]c3c2)n1
InChIInChI=1S/C16H13ClN6O/c1-9-19-15(24-23-9)11-2-3-12-13(7-11)21-16(20-12)22-14-6-10(8-17)4-5-18-14/h2-7H,8H2,1H3,(H2,18,20,21,22)
InChIKeyWXMIXNIMCAPKTJ-UHFFFAOYSA-N
MW340.77 g/mol
LogP3.80
Rot. Bonds4

About N-[4-(chloromethyl)-2-pyridinyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-amine

N-[4-(chloromethyl)-2-pyridinyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-amine (PubChem CID 129245539) has the molecular formula C16H13ClN6O and a molecular weight of 340.77 g/mol. Its IUPAC name is N-[4-(chloromethyl)-2-pyridinyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[4-(chloromethyl)-2-pyridinyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-amine
PubChem CID129245539
Molecular FormulaC16H13ClN6O
Molecular Weight340.77 g/mol
Exact Mass340.08
IUPAC NameN-[4-(chloromethyl)-2-pyridinyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-amine
SMILESCc1noc(-c2ccc3nc(Nc4cc(CCl)ccn4)[nH]c3c2)n1
InChIInChI=1S/C16H13ClN6O/c1-9-19-15(24-23-9)11-2-3-12-13(7-11)21-16(20-12)22-14-6-10(8-17)4-5-18-14/h2-7H,8H2,1H3,(H2,18,20,21,22)
InChIKeyWXMIXNIMCAPKTJ-UHFFFAOYSA-N
XLogP3.80
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[4-[[(2R)-2-methylpiperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine
CID 129246043
N-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-pyridinyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-amine
CID 137479127
6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
CID 129245837
5-(3H-benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole
CID 94069320
6-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
CID 129261284
6-(2-methoxy-4-pyridinyl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
CID 129245857
cyclopropyl-[4-[[2-[[6-(2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245607
N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-amine
CID 129245695
N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-pyrimidin-5-yl-1H-benzimidazol-2-amine
CID 129245693
6-(1-methylpyrazol-3-yl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride
CID 129245570
2-tert-butyl-4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid
CID 129245592
cyclopropyl-[4-[[2-[[6-(2,6-dimethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245237

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)-2-pyridinyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-amine?
The IUPAC name of N-[4-(chloromethyl)-2-pyridinyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-amine (CID 129245539) is N-[4-(chloromethyl)-2-pyridinyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[4-(chloromethyl)-2-pyridinyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-amine?
The canonical SMILES for N-[4-(chloromethyl)-2-pyridinyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-amine is Cc1noc(-c2ccc3nc(Nc4cc(CCl)ccn4)[nH]c3c2)n1.
What is the InChIKey of N-[4-(chloromethyl)-2-pyridinyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-amine?
The InChIKey is WXMIXNIMCAPKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O/c1-9-19-15(24-23-9)11-2-3-12-13(7-11)21-16(20-12)22-14-6-10(8-17)4-5-18-14/h2-7H,8H2,1H3,(H2,18,20,21,22).
What are the key properties of N-[4-(chloromethyl)-2-pyridinyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-amine?
N-[4-(chloromethyl)-2-pyridinyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-amine has a molecular weight of 340.77 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)-2-pyridinyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 129245539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).