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

C22H24N4OS — CID 44592038

IUPAC8-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1ccc(CN2CCN(CCOc3nc4ccsc4n4cccc34)CC2)cc1
InChIInChI=1S/C22H24N4OS/c1-2-5-18(6-3-1)17-25-12-10-24(11-13-25)14-15-27-21-20-7-4-9-26(20)22-19(23-21)8-16-28-22/h1-9,16H,10-15,17H2
InChIKeyUMDAXOBWUUOKOO-UHFFFAOYSA-N
MW392.53 g/mol
LogP3.75
Rot. Bonds6

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

8-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 44592038) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 8-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name8-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID44592038
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name8-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1ccc(CN2CCN(CCOc3nc4ccsc4n4cccc34)CC2)cc1
InChIInChI=1S/C22H24N4OS/c1-2-5-18(6-3-1)17-25-12-10-24(11-13-25)14-15-27-21-20-7-4-9-26(20)22-19(23-21)8-16-28-22/h1-9,16H,10-15,17H2
InChIKeyUMDAXOBWUUOKOO-UHFFFAOYSA-N
XLogP3.75
TPSA33.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 8-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 44592038) is 8-[2-(4-benzylpiperazin-1-yl)ethoxy]-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-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 8-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is c1ccc(CN2CCN(CCOc3nc4ccsc4n4cccc34)CC2)cc1.
What is the InChIKey of 8-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is UMDAXOBWUUOKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-2-5-18(6-3-1)17-25-12-10-24(11-13-25)14-15-27-21-20-7-4-9-26(20)22-19(23-21)8-16-28-22/h1-9,16H,10-15,17H2.
What are the key properties of 8-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 392.53 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 44592038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).