[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone

C23H25FN4OS — CID 55822246

IUPAC[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
SMILESCSc1nccn1-c1cccc(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H25FN4OS/c1-30-23-25-10-13-28(23)21-5-2-4-19(16-21)22(29)27-12-3-11-26(14-15-27)17-18-6-8-20(24)9-7-18/h2,4-10,13,16H,3,11-12,14-15,17H2,1H3
InChIKeyAWIMJXWSKZWUKX-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.08
Rot. Bonds5

About [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone (PubChem CID 55822246) has the molecular formula C23H25FN4OS and a molecular weight of 424.55 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
PubChem CID55822246
Molecular FormulaC23H25FN4OS
Molecular Weight424.55 g/mol
Exact Mass424.17
IUPAC Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
SMILESCSc1nccn1-c1cccc(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H25FN4OS/c1-30-23-25-10-13-28(23)21-5-2-4-19(16-21)22(29)27-12-3-11-26(14-15-27)17-18-6-8-20(24)9-7-18/h2,4-10,13,16H,3,11-12,14-15,17H2,1H3
InChIKeyAWIMJXWSKZWUKX-UHFFFAOYSA-N
XLogP4.08
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
CID 46492104
(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838903
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
(3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366065
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 18284827
[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 764804
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 86875265
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134045304
[4-(1H-indol-3-yl)piperidin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
CID 55823602
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 51292540
methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 155977147

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone (CID 55822246) is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone is CSc1nccn1-c1cccc(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone?
The InChIKey is AWIMJXWSKZWUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4OS/c1-30-23-25-10-13-28(23)21-5-2-4-19(16-21)22(29)27-12-3-11-26(14-15-27)17-18-6-8-20(24)9-7-18/h2,4-10,13,16H,3,11-12,14-15,17H2,1H3.
What are the key properties of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone?
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone has a molecular weight of 424.55 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone is sourced from PubChem (CID 55822246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).