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

C14H16N4S — CID 10516340

IUPAC8-(4-methylpiperazin-1-yl)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIInChI=1S/C14H16N4S/c1-16-6-8-17(9-7-16)13-12-3-2-5-18(12)14-11(15-13)4-10-19-14/h2-5,10H,6-9H2,1H3
InChIKeyOYQJNUJWLVFCPE-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.30
Rot. Bonds1

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

8-(4-methylpiperazin-1-yl)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 10516340) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 8-(4-methylpiperazin-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-methylpiperazin-1-yl)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID10516340
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name8-(4-methylpiperazin-1-yl)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIInChI=1S/C14H16N4S/c1-16-6-8-17(9-7-16)13-12-3-2-5-18(12)14-11(15-13)4-10-19-14/h2-5,10H,6-9H2,1H3
InChIKeyOYQJNUJWLVFCPE-UHFFFAOYSA-N
XLogP2.30
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methylpiperazin-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-methylpiperazin-1-yl)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 10516340) is 8-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is CN1CCN(c2nc3ccsc3n3cccc23)CC1.
What is the InChIKey of 8-(4-methylpiperazin-1-yl)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is OYQJNUJWLVFCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-16-6-8-17(9-7-16)13-12-3-2-5-18(12)14-11(15-13)4-10-19-14/h2-5,10H,6-9H2,1H3.
What are the key properties of 8-(4-methylpiperazin-1-yl)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-(4-methylpiperazin-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 272.38 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylpiperazin-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 10516340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).