3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol

C22H27FN2OS2 — CID 3042000

IUPAC3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
SMILESCSc1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C22H27FN2OS2/c1-27-18-5-6-21-19(15-18)20(13-16-3-4-17(23)14-22(16)28-21)25-10-8-24(9-11-25)7-2-12-26/h3-6,14-15,20,26H,2,7-13H2,1H3
InChIKeyLPFRDGDSDQFNIT-UHFFFAOYSA-N
MW418.60 g/mol
LogP4.30
Rot. Bonds5

About 3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol

3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol (PubChem CID 3042000) has the molecular formula C22H27FN2OS2 and a molecular weight of 418.60 g/mol. Its IUPAC name is 3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
PubChem CID3042000
Molecular FormulaC22H27FN2OS2
Molecular Weight418.60 g/mol
Exact Mass418.15
IUPAC Name3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
SMILESCSc1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C22H27FN2OS2/c1-27-18-5-6-21-19(15-18)20(13-16-3-4-17(23)14-22(16)28-21)25-10-8-24(9-11-25)7-2-12-26/h3-6,14-15,20,26H,2,7-13H2,1H3
InChIKeyLPFRDGDSDQFNIT-UHFFFAOYSA-N
XLogP4.30
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

5-[4-(3-hydroxypropyl)piperazin-1-yl]-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-8-ol
CID 13498247
1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 3041996
1-[(5S)-9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 1032672
2-[4-[(5S)-3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
CID 92968563
3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol
CID 3041889
9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile
CID 13076187
butanedioic acid;2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 24842128
2-[4-[(5S)-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
CID 92857496
1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 92753047
1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine
CID 4171312
1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 4250456
1-[(5S)-9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 92763826

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
The IUPAC name of 3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol (CID 3042000) is 3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol is CSc1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1ccc(F)cc1S2.
What is the InChIKey of 3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
The InChIKey is LPFRDGDSDQFNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2OS2/c1-27-18-5-6-21-19(15-18)20(13-16-3-4-17(23)14-22(16)28-21)25-10-8-24(9-11-25)7-2-12-26/h3-6,14-15,20,26H,2,7-13H2,1H3.
What are the key properties of 3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol has a molecular weight of 418.60 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 3042000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).