1-[4-[4-[(2-prop-2-enylsulfanylbenzimidazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone

C23H26N4OS — CID 4882290

IUPAC1-[4-[4-[(2-prop-2-enylsulfanylbenzimidazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone
SMILESC=CCSc1nc2ccccc2n1CN1CCN(c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C23H26N4OS/c1-3-16-29-23-24-21-6-4-5-7-22(21)27(23)17-25-12-14-26(15-13-25)20-10-8-19(9-11-20)18(2)28/h3-11H,1,12-17H2,2H3
InChIKeyGXLJCKZCYYXKNK-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.30
Rot. Bonds7

About 1-[4-[4-[(2-prop-2-enylsulfanylbenzimidazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[(2-prop-2-enylsulfanylbenzimidazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 4882290) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 1-[4-[4-[(2-prop-2-enylsulfanylbenzimidazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(2-prop-2-enylsulfanylbenzimidazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone
PubChem CID4882290
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name1-[4-[4-[(2-prop-2-enylsulfanylbenzimidazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone
SMILESC=CCSc1nc2ccccc2n1CN1CCN(c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C23H26N4OS/c1-3-16-29-23-24-21-6-4-5-7-22(21)27(23)17-25-12-14-26(15-13-25)20-10-8-19(9-11-20)18(2)28/h3-11H,1,12-17H2,2H3
InChIKeyGXLJCKZCYYXKNK-UHFFFAOYSA-N
XLogP4.30
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2-prop-2-enylsulfanylbenzimidazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[(2-prop-2-enylsulfanylbenzimidazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone (CID 4882290) is 1-[4-[4-[(2-prop-2-enylsulfanylbenzimidazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(2-prop-2-enylsulfanylbenzimidazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(2-prop-2-enylsulfanylbenzimidazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone is C=CCSc1nc2ccccc2n1CN1CCN(c2ccc(C(C)=O)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(2-prop-2-enylsulfanylbenzimidazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is GXLJCKZCYYXKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-3-16-29-23-24-21-6-4-5-7-22(21)27(23)17-25-12-14-26(15-13-25)20-10-8-19(9-11-20)18(2)28/h3-11H,1,12-17H2,2H3.
What are the key properties of 1-[4-[4-[(2-prop-2-enylsulfanylbenzimidazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[(2-prop-2-enylsulfanylbenzimidazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 406.56 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2-prop-2-enylsulfanylbenzimidazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 4882290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).