12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

C19H20N4S — CID 877800

IUPAC12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESc1ccc(N2CCN(c3ncnc4sc5c(c34)CCC5)CC2)cc1
InChIInChI=1S/C19H20N4S/c1-2-5-14(6-3-1)22-9-11-23(12-10-22)18-17-15-7-4-8-16(15)24-19(17)21-13-20-18/h1-3,5-6,13H,4,7-12H2
InChIKeyKOCQCAWHAUJTLO-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.51
Rot. Bonds2

About 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (PubChem CID 877800) has the molecular formula C19H20N4S and a molecular weight of 336.46 g/mol. Its IUPAC name is 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.

Molecular Properties

Compound Name12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
PubChem CID877800
Molecular FormulaC19H20N4S
Molecular Weight336.46 g/mol
Exact Mass336.14
IUPAC Name12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESc1ccc(N2CCN(c3ncnc4sc5c(c34)CCC5)CC2)cc1
InChIInChI=1S/C19H20N4S/c1-2-5-14(6-3-1)22-9-11-23(12-10-22)18-17-15-7-4-8-16(15)24-19(17)21-13-20-18/h1-3,5-6,13H,4,7-12H2
InChIKeyKOCQCAWHAUJTLO-UHFFFAOYSA-N
XLogP3.51
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The IUPAC name of 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (CID 877800) is 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.
What is the SMILES notation for 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The canonical SMILES for 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is c1ccc(N2CCN(c3ncnc4sc5c(c34)CCC5)CC2)cc1.
What is the InChIKey of 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The InChIKey is KOCQCAWHAUJTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S/c1-2-5-14(6-3-1)22-9-11-23(12-10-22)18-17-15-7-4-8-16(15)24-19(17)21-13-20-18/h1-3,5-6,13H,4,7-12H2.
What are the key properties of 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene has a molecular weight of 336.46 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is sourced from PubChem (CID 877800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).