[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanone

C23H25FN4OS — CID 86875265

IUPAC[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanone
SMILESCn1ccnc1SCc1cccc(C(=O)N2CCCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H25FN4OS/c1-26-13-10-25-23(26)30-17-18-4-2-5-19(16-18)22(29)28-12-3-11-27(14-15-28)21-8-6-20(24)7-9-21/h2,4-10,13,16H,3,11-12,14-15,17H2,1H3
InChIKeyPOCKECCZLUXPHC-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.20
Rot. Bonds5

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

[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanone (PubChem CID 86875265) has the molecular formula C23H25FN4OS and a molecular weight of 424.55 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanone
PubChem CID86875265
Molecular FormulaC23H25FN4OS
Molecular Weight424.55 g/mol
Exact Mass424.17
IUPAC Name[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanone
SMILESCn1ccnc1SCc1cccc(C(=O)N2CCCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H25FN4OS/c1-26-13-10-25-23(26)30-17-18-4-2-5-19(16-18)22(29)28-12-3-11-27(14-15-28)21-8-6-20(24)7-9-21/h2,4-10,13,16H,3,11-12,14-15,17H2,1H3
InChIKeyPOCKECCZLUXPHC-UHFFFAOYSA-N
XLogP4.20
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 ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 39074479
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 39074574
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 39074526
[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-pyrrolidin-1-ylmethanone
CID 109051662
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide
CID 166189885
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
CID 55822246
(4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 70775196
[3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 70707236
[4-(3-fluorobenzoyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110347138
[4-(1-ethylimidazol-2-yl)piperazin-1-yl]-(3-fluorophenyl)methanone;hydrochloride
CID 71779994
[2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 109173653

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanone?
The IUPAC name of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanone (CID 86875265) is [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanone is Cn1ccnc1SCc1cccc(C(=O)N2CCCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanone?
The InChIKey is POCKECCZLUXPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4OS/c1-26-13-10-25-23(26)30-17-18-4-2-5-19(16-18)22(29)28-12-3-11-27(14-15-28)21-8-6-20(24)7-9-21/h2,4-10,13,16H,3,11-12,14-15,17H2,1H3.
What are the key properties of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanone?
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanone has a molecular weight of 424.55 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 86875265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).