8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C21H20N4O2S — CID 10739272

IUPAC8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESc1cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3sccc3n2c1
InChIInChI=1S/C21H20N4O2S/c1-2-16-20(22-21-17(5-11-28-21)25(16)6-1)24-9-7-23(8-10-24)13-15-3-4-18-19(12-15)27-14-26-18/h1-6,11-12H,7-10,13-14H2
InChIKeyOUZIPSMKVVNNRW-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.60
Rot. Bonds3

About 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 10739272) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID10739272
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESc1cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3sccc3n2c1
InChIInChI=1S/C21H20N4O2S/c1-2-16-20(22-21-17(5-11-28-21)25(16)6-1)24-9-7-23(8-10-24)13-15-3-4-18-19(12-15)27-14-26-18/h1-6,11-12H,7-10,13-14H2
InChIKeyOUZIPSMKVVNNRW-UHFFFAOYSA-N
XLogP3.60
TPSA42.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 10739272) is 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is c1cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3sccc3n2c1.
What is the InChIKey of 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is OUZIPSMKVVNNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-2-16-20(22-21-17(5-11-28-21)25(16)6-1)24-9-7-23(8-10-24)13-15-3-4-18-19(12-15)27-14-26-18/h1-6,11-12H,7-10,13-14H2.
What are the key properties of 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 392.48 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 10739272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).