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

C16H20N4S — CID 10590360

IUPAC8-(4-propylpiperazin-1-yl)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCCCN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIInChI=1S/C16H20N4S/c1-2-6-18-8-10-19(11-9-18)15-14-4-3-7-20(14)16-13(17-15)5-12-21-16/h3-5,7,12H,2,6,8-11H2,1H3
InChIKeyRGJKRQSHUUKABL-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.08
Rot. Bonds3

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

8-(4-propylpiperazin-1-yl)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 10590360) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 8-(4-propylpiperazin-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-propylpiperazin-1-yl)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID10590360
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name8-(4-propylpiperazin-1-yl)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCCCN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIInChI=1S/C16H20N4S/c1-2-6-18-8-10-19(11-9-18)15-14-4-3-7-20(14)16-13(17-15)5-12-21-16/h3-5,7,12H,2,6,8-11H2,1H3
InChIKeyRGJKRQSHUUKABL-UHFFFAOYSA-N
XLogP3.08
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-propylpiperazin-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-propylpiperazin-1-yl)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 10590360) is 8-(4-propylpiperazin-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-propylpiperazin-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-propylpiperazin-1-yl)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is CCCN1CCN(c2nc3ccsc3n3cccc23)CC1.
What is the InChIKey of 8-(4-propylpiperazin-1-yl)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is RGJKRQSHUUKABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-2-6-18-8-10-19(11-9-18)15-14-4-3-7-20(14)16-13(17-15)5-12-21-16/h3-5,7,12H,2,6,8-11H2,1H3.
What are the key properties of 8-(4-propylpiperazin-1-yl)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-(4-propylpiperazin-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 300.43 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-propylpiperazin-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 10590360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).