8-[3-(2-methoxyethyl)piperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene

C17H20N4OS2 — CID 87885500

IUPAC8-[3-(2-methoxyethyl)piperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene
SMILESCOCCC1CN(c2c3nccccc-3c3c2N=CSS3)CCN1
InChIInChI=1S/C17H20N4OS2/c1-22-9-5-12-10-21(8-7-18-12)16-14-13(4-2-3-6-19-14)17-15(16)20-11-23-24-17/h2-4,6,11-12,18H,5,7-10H2,1H3
InChIKeyIBHBJWXBBCBHAR-UHFFFAOYSA-N
MW360.51 g/mol
LogP3.41
Rot. Bonds4

About 8-[3-(2-methoxyethyl)piperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene

8-[3-(2-methoxyethyl)piperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene (PubChem CID 87885500) has the molecular formula C17H20N4OS2 and a molecular weight of 360.51 g/mol. Its IUPAC name is 8-[3-(2-methoxyethyl)piperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene.

Molecular Properties

Compound Name8-[3-(2-methoxyethyl)piperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene
PubChem CID87885500
Molecular FormulaC17H20N4OS2
Molecular Weight360.51 g/mol
Exact Mass360.11
IUPAC Name8-[3-(2-methoxyethyl)piperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene
SMILESCOCCC1CN(c2c3nccccc-3c3c2N=CSS3)CCN1
InChIInChI=1S/C17H20N4OS2/c1-22-9-5-12-10-21(8-7-18-12)16-14-13(4-2-3-6-19-14)17-15(16)20-11-23-24-17/h2-4,6,11-12,18H,5,7-10H2,1H3
InChIKeyIBHBJWXBBCBHAR-UHFFFAOYSA-N
XLogP3.41
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-[3-(2-methoxyethyl)piperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene with MolForge

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Related Compounds

8-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-5-propyl-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene
CID 87886319
2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69214282
(3S)-3-(2-methoxyethyl)-1-tritylpiperazine
CID 58758610
2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(3,3,3-trifluoropropyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69211659
3-[2-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]-1-(3-methoxy-2-pyridinyl)piperazine
CID 67650966
3-[2-(1-benzothiophen-3-yl)ethyl]-1-(3-methoxy-2-pyridinyl)piperazine;hydrochloride
CID 67651694
1-[2-(methoxymethyl)phenyl]-3-propylpiperazine
CID 64925936
8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 10317297
2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69210072
3-[2-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-1-(3-methoxy-2-pyridinyl)piperazine;hydrochloride
CID 67650077
3-(2-methoxyethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 57255690
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-propyl-1,4-diazepane
CID 64944621

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-methoxyethyl)piperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene?
The IUPAC name of 8-[3-(2-methoxyethyl)piperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene (CID 87885500) is 8-[3-(2-methoxyethyl)piperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene.
What is the SMILES notation for 8-[3-(2-methoxyethyl)piperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene?
The canonical SMILES for 8-[3-(2-methoxyethyl)piperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene is COCCC1CN(c2c3nccccc-3c3c2N=CSS3)CCN1.
What is the InChIKey of 8-[3-(2-methoxyethyl)piperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene?
The InChIKey is IBHBJWXBBCBHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS2/c1-22-9-5-12-10-21(8-7-18-12)16-14-13(4-2-3-6-19-14)17-15(16)20-11-23-24-17/h2-4,6,11-12,18H,5,7-10H2,1H3.
What are the key properties of 8-[3-(2-methoxyethyl)piperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene?
8-[3-(2-methoxyethyl)piperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene has a molecular weight of 360.51 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-methoxyethyl)piperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene is sourced from PubChem (CID 87885500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).