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

C22H24N4S — CID 10809561

IUPAC8-(4-benzylpiperazin-1-yl)-4,5-dimethyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCc1sc2c(nc(N3CCN(Cc4ccccc4)CC3)c3cccn32)c1C
InChIInChI=1S/C22H24N4S/c1-16-17(2)27-22-20(16)23-21(19-9-6-10-26(19)22)25-13-11-24(12-14-25)15-18-7-4-3-5-8-18/h3-10H,11-15H2,1-2H3
InChIKeyBKNVUCYNQODGLA-UHFFFAOYSA-N
MW376.53 g/mol
LogP4.49
Rot. Bonds3

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

8-(4-benzylpiperazin-1-yl)-4,5-dimethyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 10809561) has the molecular formula C22H24N4S and a molecular weight of 376.53 g/mol. Its IUPAC name is 8-(4-benzylpiperazin-1-yl)-4,5-dimethyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name8-(4-benzylpiperazin-1-yl)-4,5-dimethyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID10809561
Molecular FormulaC22H24N4S
Molecular Weight376.53 g/mol
Exact Mass376.17
IUPAC Name8-(4-benzylpiperazin-1-yl)-4,5-dimethyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCc1sc2c(nc(N3CCN(Cc4ccccc4)CC3)c3cccn32)c1C
InChIInChI=1S/C22H24N4S/c1-16-17(2)27-22-20(16)23-21(19-9-6-10-26(19)22)25-13-11-24(12-14-25)15-18-7-4-3-5-8-18/h3-10H,11-15H2,1-2H3
InChIKeyBKNVUCYNQODGLA-UHFFFAOYSA-N
XLogP4.49
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-(4-benzylpiperazin-1-yl)-4,5-dimethyl-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-(4-benzylpiperazin-1-yl)-4,5-dimethyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 8-(4-benzylpiperazin-1-yl)-4,5-dimethyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 10809561) is 8-(4-benzylpiperazin-1-yl)-4,5-dimethyl-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-benzylpiperazin-1-yl)-4,5-dimethyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 8-(4-benzylpiperazin-1-yl)-4,5-dimethyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is Cc1sc2c(nc(N3CCN(Cc4ccccc4)CC3)c3cccn32)c1C.
What is the InChIKey of 8-(4-benzylpiperazin-1-yl)-4,5-dimethyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is BKNVUCYNQODGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4S/c1-16-17(2)27-22-20(16)23-21(19-9-6-10-26(19)22)25-13-11-24(12-14-25)15-18-7-4-3-5-8-18/h3-10H,11-15H2,1-2H3.
What are the key properties of 8-(4-benzylpiperazin-1-yl)-4,5-dimethyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-(4-benzylpiperazin-1-yl)-4,5-dimethyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 376.53 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-benzylpiperazin-1-yl)-4,5-dimethyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 10809561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).