(4-benzylpiperazin-1-yl)-(4-imidazol-1-ylphenyl)methanone;methanesulfonic acid

C22H26N4O4S — CID 19778063

IUPAC(4-benzylpiperazin-1-yl)-(4-imidazol-1-ylphenyl)methanone;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(c1ccc(-n2ccnc2)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22N4O.CH4O3S/c26-21(19-6-8-20(9-7-19)25-11-10-22-17-25)24-14-12-23(13-15-24)16-18-4-2-1-3-5-18;1-5(2,3)4/h1-11,17H,12-16H2;1H3,(H,2,3,4)
InChIKeyNWCJPWUOYPSGLO-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.33
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-(4-imidazol-1-ylphenyl)methanone;methanesulfonic acid

(4-benzylpiperazin-1-yl)-(4-imidazol-1-ylphenyl)methanone;methanesulfonic acid (PubChem CID 19778063) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(4-imidazol-1-ylphenyl)methanone;methanesulfonic acid.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(4-imidazol-1-ylphenyl)methanone;methanesulfonic acid
PubChem CID19778063
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name(4-benzylpiperazin-1-yl)-(4-imidazol-1-ylphenyl)methanone;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(c1ccc(-n2ccnc2)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22N4O.CH4O3S/c26-21(19-6-8-20(9-7-19)25-11-10-22-17-25)24-14-12-23(13-15-24)16-18-4-2-1-3-5-18;1-5(2,3)4/h1-11,17H,12-16H2;1H3,(H,2,3,4)
InChIKeyNWCJPWUOYPSGLO-UHFFFAOYSA-N
XLogP2.33
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(1H-imidazol-1-yl)benzamide
CID 2768493
N-(4-acetylphenyl)-2-{[1-(2-phenylethyl)-1H-imidazol-2-yl]sulfanyl}acetamide
CID 575169
[4-(1H-imidazol-1-yl)phenyl](phenyl)methanone
CID 1222494
N-benzyl-N-[2-(diethylamino)ethyl]-4-imidazol-1-ylbenzamide
CID 14664354
N-[2-(Diethylamino)ethyl]-4-(1H-imidazol-1-yl)-N-(1naphthalenyl)benzamide
CID 14664362
N-(1-benzylpiperidin-4-yl)-4-imidazol-1-ylbenzamide
CID 14664367
4-Imidazol-1-yl-N-(4-phenyl-piperazin-2-ylmethyl)-benzamide
CID 14998848
N-(diaminomethylidene)-4-[1-(4-imidazol-1-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269539
N-[3-(1H-imidazol-1-yl)propyl]-4-(pentanoylamino)benzamide
CID 2957684
N-(3-imidazol-1-ylpropyl)-4-(propanoylamino)benzamide
CID 2986294
4-(Allyl-methanesulfonyl-amino)-N-(3-imidazol-1-yl-propyl)-benzamide
CID 6458748
3-(dimethylamino)-N-[1-(4-imidazol-1-ylphenyl)ethyl]benzamide
CID 18112933

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(4-imidazol-1-ylphenyl)methanone;methanesulfonic acid?
The IUPAC name of (4-benzylpiperazin-1-yl)-(4-imidazol-1-ylphenyl)methanone;methanesulfonic acid (CID 19778063) is (4-benzylpiperazin-1-yl)-(4-imidazol-1-ylphenyl)methanone;methanesulfonic acid.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(4-imidazol-1-ylphenyl)methanone;methanesulfonic acid?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(4-imidazol-1-ylphenyl)methanone;methanesulfonic acid is CS(=O)(=O)O.O=C(c1ccc(-n2ccnc2)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(4-imidazol-1-ylphenyl)methanone;methanesulfonic acid?
The InChIKey is NWCJPWUOYPSGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O.CH4O3S/c26-21(19-6-8-20(9-7-19)25-11-10-22-17-25)24-14-12-23(13-15-24)16-18-4-2-1-3-5-18;1-5(2,3)4/h1-11,17H,12-16H2;1H3,(H,2,3,4).
What are the key properties of (4-benzylpiperazin-1-yl)-(4-imidazol-1-ylphenyl)methanone;methanesulfonic acid?
(4-benzylpiperazin-1-yl)-(4-imidazol-1-ylphenyl)methanone;methanesulfonic acid has a molecular weight of 442.54 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(4-imidazol-1-ylphenyl)methanone;methanesulfonic acid is sourced from PubChem (CID 19778063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).