[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid

C20H21N5O5 — CID 71780606

IUPAC[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccncc1)N1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C18H19N5O.C2H2O4/c24-18(14-5-7-19-8-6-14)23-11-9-22(10-12-23)13-17-20-15-3-1-2-4-16(15)21-17;3-1(4)2(5)6/h1-8H,9-13H2,(H,20,21);(H,3,4)(H,5,6)
InChIKeySWXSQKVNAHACDB-UHFFFAOYSA-N
MW411.42 g/mol
LogP1.07
Rot. Bonds3

About [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid

[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid (PubChem CID 71780606) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
PubChem CID71780606
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Name[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccncc1)N1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C18H19N5O.C2H2O4/c24-18(14-5-7-19-8-6-14)23-11-9-22(10-12-23)13-17-20-15-3-1-2-4-16(15)21-17;3-1(4)2(5)6/h1-8H,9-13H2,(H,20,21);(H,3,4)(H,5,6)
InChIKeySWXSQKVNAHACDB-UHFFFAOYSA-N
XLogP1.07
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 121074357
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid
CID 71780628
2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid
CID 71780693
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(3-ethyl-4-pyridinyl)methanone
CID 86806429
2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 71780611
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110015039
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methanone
CID 166206338
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 17366501
(2S)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one
CID 97248115
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135429215
3-(1H-benzimidazol-2-yl)-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 17446698

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid?
The IUPAC name of [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid (CID 71780606) is [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid.
What is the SMILES notation for [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid?
The canonical SMILES for [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid is O=C(O)C(=O)O.O=C(c1ccncc1)N1CCN(Cc2nc3ccccc3[nH]2)CC1.
What is the InChIKey of [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid?
The InChIKey is SWXSQKVNAHACDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O.C2H2O4/c24-18(14-5-7-19-8-6-14)23-11-9-22(10-12-23)13-17-20-15-3-1-2-4-16(15)21-17;3-1(4)2(5)6/h1-8H,9-13H2,(H,20,21);(H,3,4)(H,5,6).
What are the key properties of [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid?
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid has a molecular weight of 411.42 g/mol, XLogP of 1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid is sourced from PubChem (CID 71780606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).