1-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

C23H26N8O2 — CID 137479837

IUPAC1-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5nc(C)no5)cc4[nH]3)c2)CC1
InChIInChI=1S/C23H26N8O2/c1-3-21(32)31-10-8-30(9-11-31)14-16-6-7-24-20(12-16)28-23-26-18-5-4-17(13-19(18)27-23)22-25-15(2)29-33-22/h4-7,12-13H,3,8-11,14H2,1-2H3,(H2,24,26,27,28)
InChIKeyVYMQMHUPBOWMRO-UHFFFAOYSA-N
MW446.52 g/mol
LogP3.11
Rot. Bonds6

About 1-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

1-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 137479837) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
PubChem CID137479837
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name1-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5nc(C)no5)cc4[nH]3)c2)CC1
InChIInChI=1S/C23H26N8O2/c1-3-21(32)31-10-8-30(9-11-31)14-16-6-7-24-20(12-16)28-23-26-18-5-4-17(13-19(18)27-23)22-25-15(2)29-33-22/h4-7,12-13H,3,8-11,14H2,1-2H3,(H2,24,26,27,28)
InChIKeyVYMQMHUPBOWMRO-UHFFFAOYSA-N
XLogP3.11
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (CID 137479837) is 1-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5nc(C)no5)cc4[nH]3)c2)CC1.
What is the InChIKey of 1-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is VYMQMHUPBOWMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2/c1-3-21(32)31-10-8-30(9-11-31)14-16-6-7-24-20(12-16)28-23-26-18-5-4-17(13-19(18)27-23)22-25-15(2)29-33-22/h4-7,12-13H,3,8-11,14H2,1-2H3,(H2,24,26,27,28).
What are the key properties of 1-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?
1-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 446.52 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 137479837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).