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

C22H25FN2OS2 — CID 87030060

IUPAC[4-(1,3-dithian-2-yl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(C2SCCCS2)cc1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN2OS2/c23-19-7-9-20(10-8-19)24-11-1-12-25(14-13-24)21(26)17-3-5-18(6-4-17)22-27-15-2-16-28-22/h3-10,22H,1-2,11-16H2
InChIKeyAQAWSFJBXMRRRT-UHFFFAOYSA-N
MW416.59 g/mol
LogP5.05
Rot. Bonds3

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

[4-(1,3-dithian-2-yl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 87030060) has the molecular formula C22H25FN2OS2 and a molecular weight of 416.59 g/mol. Its IUPAC name is [4-(1,3-dithian-2-yl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-dithian-2-yl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
PubChem CID87030060
Molecular FormulaC22H25FN2OS2
Molecular Weight416.59 g/mol
Exact Mass416.14
IUPAC Name[4-(1,3-dithian-2-yl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(C2SCCCS2)cc1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN2OS2/c23-19-7-9-20(10-8-19)24-11-1-12-25(14-13-24)21(26)17-3-5-18(6-4-17)22-27-15-2-16-28-22/h3-10,22H,1-2,11-16H2
InChIKeyAQAWSFJBXMRRRT-UHFFFAOYSA-N
XLogP5.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081384
[4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850061
[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone
CID 32758997
[4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030110
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 87029924
(3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86801395
[4-(1,3-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24610403
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857
[4-(4-aminophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 9161600
[4-(1,3-dithian-2-yl)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 18230696
[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-pyrrolidin-1-ylmethanone
CID 109051662
[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110416916

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithian-2-yl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [4-(1,3-dithian-2-yl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone (CID 87030060) is [4-(1,3-dithian-2-yl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [4-(1,3-dithian-2-yl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [4-(1,3-dithian-2-yl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc(C2SCCCS2)cc1)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(1,3-dithian-2-yl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is AQAWSFJBXMRRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2OS2/c23-19-7-9-20(10-8-19)24-11-1-12-25(14-13-24)21(26)17-3-5-18(6-4-17)22-27-15-2-16-28-22/h3-10,22H,1-2,11-16H2.
What are the key properties of [4-(1,3-dithian-2-yl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
[4-(1,3-dithian-2-yl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 416.59 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithian-2-yl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 87030060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).