8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C20H20N4OS — CID 70049887

IUPAC8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCOc1ccc(N2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIInChI=1S/C20H20N4OS/c1-25-16-6-4-15(5-7-16)22-10-12-23(13-11-22)19-18-3-2-9-24(18)20-17(21-19)8-14-26-20/h2-9,14H,10-13H2,1H3
InChIKeyFIXQSQGCUJUORI-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.88
Rot. Bonds3

About 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 70049887) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID70049887
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCOc1ccc(N2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIInChI=1S/C20H20N4OS/c1-25-16-6-4-15(5-7-16)22-10-12-23(13-11-22)19-18-3-2-9-24(18)20-17(21-19)8-14-26-20/h2-9,14H,10-13H2,1H3
InChIKeyFIXQSQGCUJUORI-UHFFFAOYSA-N
XLogP3.88
TPSA33.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene with MolForge

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Related Compounds

7-methoxy-4-(4-phenylpiperazin-1-yl)pyrrolo[1,2-a]quinoxaline
CID 19978066
7-methoxy-4-(4-methylpiperazin-1-yl)pyrrolo[1,2-a]quinoxaline
CID 19978049
7-(4-methylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 19978038
7-(4-phenylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10853821
3-chloro-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpyrazolo[1,5-a]quinazoline
CID 22109194
2-(4-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)quinoxaline
CID 24853598
1-(4-methoxyphenyl)piperidine
CID 10130315
4-(benzotriazol-1-yl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine
CID 19139045
12-chloro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 110188007
ethyl 3-[4-(4-methoxyphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 50765029
2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole
CID 1477904
4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081718

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 70049887) is 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.
What is the SMILES notation for 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is COc1ccc(N2CCN(c3nc4ccsc4n4cccc34)CC2)cc1.
What is the InChIKey of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is FIXQSQGCUJUORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-25-16-6-4-15(5-7-16)22-10-12-23(13-11-22)19-18-3-2-9-24(18)20-17(21-19)8-14-26-20/h2-9,14H,10-13H2,1H3.
What are the key properties of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 364.47 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 70049887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).