1-methyl-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzimidazole-2-thione

C18H23N5OS — CID 30139703

IUPAC1-methyl-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzimidazole-2-thione
SMILESCc1cc(CN2CCN(Cn3c(=S)n(C)c4ccccc43)CC2)on1
InChIInChI=1S/C18H23N5OS/c1-14-11-15(24-19-14)12-21-7-9-22(10-8-21)13-23-17-6-4-3-5-16(17)20(2)18(23)25/h3-6,11H,7-10,12-13H2,1-2H3
InChIKeyAIXOZVULKKWVHK-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.78
Rot. Bonds4

About 1-methyl-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzimidazole-2-thione

1-methyl-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzimidazole-2-thione (PubChem CID 30139703) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-methyl-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzimidazole-2-thione.

Molecular Properties

Compound Name1-methyl-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzimidazole-2-thione
PubChem CID30139703
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name1-methyl-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzimidazole-2-thione
SMILESCc1cc(CN2CCN(Cn3c(=S)n(C)c4ccccc43)CC2)on1
InChIInChI=1S/C18H23N5OS/c1-14-11-15(24-19-14)12-21-7-9-22(10-8-21)13-23-17-6-4-3-5-16(17)20(2)18(23)25/h3-6,11H,7-10,12-13H2,1-2H3
InChIKeyAIXOZVULKKWVHK-UHFFFAOYSA-N
XLogP2.78
TPSA42.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzimidazole-2-thione with MolForge

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Related Compounds

1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]benzimidazol-2-one
CID 113220147
1-[[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-2-thione
CID 46698590
4-benzyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 30140254
5-(4-chlorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 30139597
5-(2-fluoroanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
CID 30139451
5-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 30142213
3-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 134063543
3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2-oxazole
CID 171326405
4-fluoro-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 32742374
1-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]naphthalen-2-ol
CID 30139419
5-cyclopropyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 134008896
3-methyl-5-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 51075925

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzimidazole-2-thione?
The IUPAC name of 1-methyl-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzimidazole-2-thione (CID 30139703) is 1-methyl-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzimidazole-2-thione.
What is the SMILES notation for 1-methyl-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzimidazole-2-thione?
The canonical SMILES for 1-methyl-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzimidazole-2-thione is Cc1cc(CN2CCN(Cn3c(=S)n(C)c4ccccc43)CC2)on1.
What is the InChIKey of 1-methyl-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzimidazole-2-thione?
The InChIKey is AIXOZVULKKWVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-14-11-15(24-19-14)12-21-7-9-22(10-8-21)13-23-17-6-4-3-5-16(17)20(2)18(23)25/h3-6,11H,7-10,12-13H2,1-2H3.
What are the key properties of 1-methyl-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzimidazole-2-thione?
1-methyl-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzimidazole-2-thione has a molecular weight of 357.48 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzimidazole-2-thione is sourced from PubChem (CID 30139703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).