1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane

C20H24ClFN2S — CID 57394285

IUPAC1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane
SMILESFc1ccc(SCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H24ClFN2S/c21-17-3-7-19(8-4-17)24-13-1-11-23(14-15-24)12-2-16-25-20-9-5-18(22)6-10-20/h3-10H,1-2,11-16H2
InChIKeyPXQSRAWVKJTJBP-UHFFFAOYSA-N
MW378.94 g/mol
LogP5.17
Rot. Bonds6

About 1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane

1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane (PubChem CID 57394285) has the molecular formula C20H24ClFN2S and a molecular weight of 378.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane
PubChem CID57394285
Molecular FormulaC20H24ClFN2S
Molecular Weight378.94 g/mol
Exact Mass378.13
IUPAC Name1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane
SMILESFc1ccc(SCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H24ClFN2S/c21-17-3-7-19(8-4-17)24-13-1-11-23(14-15-24)12-2-16-25-20-9-5-18(22)6-10-20/h3-10H,1-2,11-16H2
InChIKeyPXQSRAWVKJTJBP-UHFFFAOYSA-N
XLogP5.17
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.94
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Chlorophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 763774
1-(4-Chlorophenyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]piperazine
CID 57401820
1-(4-Chlorophenyl)-4-[3-(4-fluorophenyl)sulfinylpropyl]piperazine
CID 90644067
1,3-Propanediamine, N-(2-((p-chlorophenyl)thio)ethyl)-N',N'-dimethyl-N-phenyl-
CID 3062348
Piperidine, 1-(3-(N-(2-((p-chlorophenyl)thio)ethyl)anilino)propyl)-
CID 199021
1-(3-Chlorophenyl)-4-(3-phenylsulfanylpropyl)piperazine
CID 3459301
1-(3,4-Dichlorophenyl)-4-(3-phenylsulfanylpropyl)piperazine
CID 44439047
1-[3-(4-Chlorophenyl)sulfanylpropyl]-4-(4-fluorophenyl)piperazine
CID 44439051
1-(3,4-Dichlorophenyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]piperazine
CID 44439055
1-[2-(4-Chlorophenyl)sulfonylethyl]-4-(4-fluorophenyl)piperazine
CID 60467625
1-[2-(4-Chlorophenyl)sulfonylethyl]-4-(2-fluorophenyl)piperazine
CID 60467919
3-(4-Chlorophenyl)-3,4-dihydro-2h-1,5,3-benzo-dithiazepine
CID 129749993

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane?
The IUPAC name of 1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane (CID 57394285) is 1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane?
The canonical SMILES for 1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane is Fc1ccc(SCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane?
The InChIKey is PXQSRAWVKJTJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2S/c21-17-3-7-19(8-4-17)24-13-1-11-23(14-15-24)12-2-16-25-20-9-5-18(22)6-10-20/h3-10H,1-2,11-16H2.
What are the key properties of 1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane?
1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane has a molecular weight of 378.94 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane is sourced from PubChem (CID 57394285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).