(Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole

C21H23N5O4 — CID 69199029

IUPAC(Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole
SMILESO=C(O)/C=C\C(=O)O.c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1
InChIInChI=1S/C17H19N5.C4H4O4/c1-2-6-15-14(5-1)19-16(20-15)13-21-9-11-22(12-10-21)17-7-3-4-8-18-17;5-3(6)1-2-4(7)8/h1-8H,9-13H2,(H,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySPGKIJTUZIVUIZ-BTJKTKAUSA-N
MW409.45 g/mol
LogP1.99
Rot. Bonds5

About (Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole

(Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole (PubChem CID 69199029) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole
PubChem CID69199029
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name(Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole
SMILESO=C(O)/C=C\C(=O)O.c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1
InChIInChI=1S/C17H19N5.C4H4O4/c1-2-6-15-14(5-1)19-16(20-15)13-21-9-11-22(12-10-21)17-7-3-4-8-18-17;5-3(6)1-2-4(7)8/h1-8H,9-13H2,(H,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySPGKIJTUZIVUIZ-BTJKTKAUSA-N
XLogP1.99
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 11289781
1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 121074357
2-[[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 110187118
2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid
CID 71780693
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 71780606
N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
CID 117082718
2-[[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 75438688
2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzimidazole
CID 11300847
2-[[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 166601916
N-[2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]methanesulfonamide
CID 10156977
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
1-[(5-phenyl-1H-imidazol-2-yl)methyl]-4-pyridin-2-ylpiperazine
CID 10193294

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole?
The IUPAC name of (Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole (CID 69199029) is (Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole is O=C(O)/C=C\C(=O)O.c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole?
The InChIKey is SPGKIJTUZIVUIZ-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H19N5.C4H4O4/c1-2-6-15-14(5-1)19-16(20-15)13-21-9-11-22(12-10-21)17-7-3-4-8-18-17;5-3(6)1-2-4(7)8/h1-8H,9-13H2,(H,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole?
(Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole has a molecular weight of 409.45 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole is sourced from PubChem (CID 69199029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).