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

C27H28N8O — CID 129245649

IUPAC6-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine
SMILESCc1cccc(N2CCN(Cc3ccnc(Nc4nc5ccc(-c6nc(C)no6)cc5[nH]4)c3)CC2)c1
InChIInChI=1S/C27H28N8O/c1-18-4-3-5-22(14-18)35-12-10-34(11-13-35)17-20-8-9-28-25(15-20)32-27-30-23-7-6-21(16-24(23)31-27)26-29-19(2)33-36-26/h3-9,14-16H,10-13,17H2,1-2H3,(H2,28,30,31,32)
InChIKeyWOTPHLWAIAXUDJ-UHFFFAOYSA-N
MW480.58 g/mol
LogP4.69
Rot. Bonds6

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

6-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine (PubChem CID 129245649) has the molecular formula C27H28N8O and a molecular weight of 480.58 g/mol. Its IUPAC name is 6-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine
PubChem CID129245649
Molecular FormulaC27H28N8O
Molecular Weight480.58 g/mol
Exact Mass480.24
IUPAC Name6-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine
SMILESCc1cccc(N2CCN(Cc3ccnc(Nc4nc5ccc(-c6nc(C)no6)cc5[nH]4)c3)CC2)c1
InChIInChI=1S/C27H28N8O/c1-18-4-3-5-22(14-18)35-12-10-34(11-13-35)17-20-8-9-28-25(15-20)32-27-30-23-7-6-21(16-24(23)31-27)26-29-19(2)33-36-26/h3-9,14-16H,10-13,17H2,1-2H3,(H2,28,30,31,32)
InChIKeyWOTPHLWAIAXUDJ-UHFFFAOYSA-N
XLogP4.69
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine?
The IUPAC name of 6-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine (CID 129245649) is 6-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine?
The canonical SMILES for 6-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine is Cc1cccc(N2CCN(Cc3ccnc(Nc4nc5ccc(-c6nc(C)no6)cc5[nH]4)c3)CC2)c1.
What is the InChIKey of 6-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine?
The InChIKey is WOTPHLWAIAXUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O/c1-18-4-3-5-22(14-18)35-12-10-34(11-13-35)17-20-8-9-28-25(15-20)32-27-30-23-7-6-21(16-24(23)31-27)26-29-19(2)33-36-26/h3-9,14-16H,10-13,17H2,1-2H3,(H2,28,30,31,32).
What are the key properties of 6-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine?
6-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine has a molecular weight of 480.58 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 129245649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).