3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene

C22H27FN4S — CID 57101666

IUPAC3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
SMILESFc1ccc(N2CCN(CCCN3SN4CCCc5cccc3c54)CC2)cc1
InChIInChI=1S/C22H27FN4S/c23-19-7-9-20(10-8-19)25-16-14-24(15-17-25)11-3-13-26-21-6-1-4-18-5-2-12-27(28-26)22(18)21/h1,4,6-10H,2-3,5,11-17H2
InChIKeyHCNYJVHZOHDXRZ-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.17
Rot. Bonds5

About 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene

3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene (PubChem CID 57101666) has the molecular formula C22H27FN4S and a molecular weight of 398.55 g/mol. Its IUPAC name is 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene.

Molecular Properties

Compound Name3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
PubChem CID57101666
Molecular FormulaC22H27FN4S
Molecular Weight398.55 g/mol
Exact Mass398.19
IUPAC Name3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
SMILESFc1ccc(N2CCN(CCCN3SN4CCCc5cccc3c54)CC2)cc1
InChIInChI=1S/C22H27FN4S/c23-19-7-9-20(10-8-19)25-16-14-24(15-17-25)11-3-13-26-21-6-1-4-18-5-2-12-27(28-26)22(18)21/h1,4,6-10H,2-3,5,11-17H2
InChIKeyHCNYJVHZOHDXRZ-UHFFFAOYSA-N
XLogP4.17
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 54223521
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine
CID 57207443
5-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpentanenitrile
CID 65257938
4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 110663231
1-(2,3-dihydroindol-1-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 51302576
1-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-quinoline
CID 82085595
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 42389495
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,2-dimethylpropanamide
CID 42266574
1-(4-fluorophenyl)-4-[3-[4-(4-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]piperazine;dihydrochloride
CID 19028870
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-ol
CID 28957837
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydro-1H-indole
CID 21258053

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
The IUPAC name of 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene (CID 57101666) is 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene.
What is the SMILES notation for 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
The canonical SMILES for 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene is Fc1ccc(N2CCN(CCCN3SN4CCCc5cccc3c54)CC2)cc1.
What is the InChIKey of 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
The InChIKey is HCNYJVHZOHDXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4S/c23-19-7-9-20(10-8-19)25-16-14-24(15-17-25)11-3-13-26-21-6-1-4-18-5-2-12-27(28-26)22(18)21/h1,4,6-10H,2-3,5,11-17H2.
What are the key properties of 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene has a molecular weight of 398.55 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene is sourced from PubChem (CID 57101666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).