1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine

C24H30N2O2S2 — CID 92753047

IUPAC1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
SMILESCSc1ccc2c(c1)[C@H](N1CCN(CCC3OCCO3)CC1)Cc1ccccc1S2
InChIInChI=1S/C24H30N2O2S2/c1-29-19-6-7-23-20(17-19)21(16-18-4-2-3-5-22(18)30-23)26-12-10-25(11-13-26)9-8-24-27-14-15-28-24/h2-7,17,21,24H,8-16H2,1H3/t21-/m1/s1
InChIKeyBJWPYCBMSGGWGZ-OAQYLSRUSA-N
MW442.65 g/mol
LogP4.54
Rot. Bonds5

About 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine

1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine (PubChem CID 92753047) has the molecular formula C24H30N2O2S2 and a molecular weight of 442.65 g/mol. Its IUPAC name is 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine.

Molecular Properties

Compound Name1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
PubChem CID92753047
Molecular FormulaC24H30N2O2S2
Molecular Weight442.65 g/mol
Exact Mass442.17
IUPAC Name1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
SMILESCSc1ccc2c(c1)[C@H](N1CCN(CCC3OCCO3)CC1)Cc1ccccc1S2
InChIInChI=1S/C24H30N2O2S2/c1-29-19-6-7-23-20(17-19)21(16-18-4-2-3-5-22(18)30-23)26-12-10-25(11-13-26)9-8-24-27-14-15-28-24/h2-7,17,21,24H,8-16H2,1H3/t21-/m1/s1
InChIKeyBJWPYCBMSGGWGZ-OAQYLSRUSA-N
XLogP4.54
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(3-hydroxypropyl)piperazin-1-yl]-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-8-ol
CID 13498247
3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2,2-diphenylacetate
CID 12853577
3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
CID 3042000
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 3038743
(Z)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 20840082
1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
CID 3078623
(E)-but-2-enedioic acid;1,2-dimethyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 6446482
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
(Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 20840426
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine
CID 3063533
2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
CID 3055927

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine?
The IUPAC name of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine (CID 92753047) is 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine.
What is the SMILES notation for 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine?
The canonical SMILES for 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine is CSc1ccc2c(c1)[C@H](N1CCN(CCC3OCCO3)CC1)Cc1ccccc1S2.
What is the InChIKey of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine?
The InChIKey is BJWPYCBMSGGWGZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30N2O2S2/c1-29-19-6-7-23-20(17-19)21(16-18-4-2-3-5-22(18)30-23)26-12-10-25(11-13-26)9-8-24-27-14-15-28-24/h2-7,17,21,24H,8-16H2,1H3/t21-/m1/s1.
What are the key properties of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine?
1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine has a molecular weight of 442.65 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine is sourced from PubChem (CID 92753047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).