[4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C20H21FN2OS2 — CID 9081384

IUPAC[4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(C2SCCS2)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21FN2OS2/c21-17-5-7-18(8-6-17)22-9-11-23(12-10-22)19(24)15-1-3-16(4-2-15)20-25-13-14-26-20/h1-8,20H,9-14H2
InChIKeyQLVKWWJIEIAGCS-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.27
Rot. Bonds3

About [4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 9081384) has the molecular formula C20H21FN2OS2 and a molecular weight of 388.53 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID9081384
Molecular FormulaC20H21FN2OS2
Molecular Weight388.53 g/mol
Exact Mass388.11
IUPAC Name[4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(C2SCCS2)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21FN2OS2/c21-17-5-7-18(8-6-17)22-9-11-23(12-10-22)19(24)15-1-3-16(4-2-15)20-25-13-14-26-20/h1-8,20H,9-14H2
InChIKeyQLVKWWJIEIAGCS-UHFFFAOYSA-N
XLogP4.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-dithian-2-yl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030060
[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-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24610403
[4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 46602256
[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone
CID 32758997
[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]urea
CID 46697484
(3,4-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 669359
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 17217210
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-4-yl]methanone
CID 126023047
(3,5-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 912606
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 1262123

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 9081384) is [4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is O=C(c1ccc(C2SCCS2)cc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is QLVKWWJIEIAGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2OS2/c21-17-5-7-18(8-6-17)22-9-11-23(12-10-22)19(24)15-1-3-16(4-2-15)20-25-13-14-26-20/h1-8,20H,9-14H2.
What are the key properties of [4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 388.53 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9081384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).