5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone

C17H15N5OS2 — CID 51185838

IUPAC5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc2c(nc3sccn32)s1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H15N5OS2/c23-16(13-11-12-15(25-13)19-17-22(12)9-10-24-17)21-7-5-20(6-8-21)14-3-1-2-4-18-14/h1-4,9-11H,5-8H2
InChIKeyZOFIETQLMDJFRB-UHFFFAOYSA-N
MW369.48 g/mol
LogP2.97
Rot. Bonds2

About 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone

5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 51185838) has the molecular formula C17H15N5OS2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID51185838
Molecular FormulaC17H15N5OS2
Molecular Weight369.48 g/mol
Exact Mass369.07
IUPAC Name5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc2c(nc3sccn32)s1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H15N5OS2/c23-16(13-11-12-15(25-13)19-17-22(12)9-10-24-17)21-7-5-20(6-8-21)14-3-1-2-4-18-14/h1-4,9-11H,5-8H2
InChIKeyZOFIETQLMDJFRB-UHFFFAOYSA-N
XLogP2.97
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone
CID 30582347
[4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46423195
[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 17463309
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029603
4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-2-one
CID 31097694
(4-chlorothiophen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854869
N-[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 38174130
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate
CID 7063408
(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 51305041
(4-methylpiperazin-1-yl)-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109053532
[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 95108747
(3,5-ditert-butyl-4-hydroxyphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112768640

Frequently Asked Questions

What is the IUPAC name of 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 51185838) is 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(c1cc2c(nc3sccn32)s1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is ZOFIETQLMDJFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS2/c23-16(13-11-12-15(25-13)19-17-22(12)9-10-24-17)21-7-5-20(6-8-21)14-3-1-2-4-18-14/h1-4,9-11H,5-8H2.
What are the key properties of 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone?
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 369.48 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 51185838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).