(4-fluorophenyl)-[4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone

C22H23FN4OS — CID 30807146

IUPAC(4-fluorophenyl)-[4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1
InChIInChI=1S/C22H23FN4OS/c23-16-8-6-15(7-9-16)22(28)27-12-10-26(11-13-27)20-19-17-4-2-1-3-5-18(17)29-21(19)25-14-24-20/h6-9,14H,1-5,10-13H2
InChIKeyVEYOBQCNNCXJMI-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.06
Rot. Bonds2

About (4-fluorophenyl)-[4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone

(4-fluorophenyl)-[4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone (PubChem CID 30807146) has the molecular formula C22H23FN4OS and a molecular weight of 410.52 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone
PubChem CID30807146
Molecular FormulaC22H23FN4OS
Molecular Weight410.52 g/mol
Exact Mass410.16
IUPAC Name(4-fluorophenyl)-[4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1
InChIInChI=1S/C22H23FN4OS/c23-16-8-6-15(7-9-16)22(28)27-12-10-26(11-13-27)20-19-17-4-2-1-3-5-18(17)29-21(19)25-14-24-20/h6-9,14H,1-5,10-13H2
InChIKeyVEYOBQCNNCXJMI-UHFFFAOYSA-N
XLogP4.06
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-fluorophenyl)-[4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

(3-fluoro-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 55831125
furan-2-yl-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1149179
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
[(1R,2R)-2-methylcyclopropyl]-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone
CID 97218103
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
CID 112783331
4-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2857441
3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one
CID 30826197
3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 2561714
4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 51286391
(3R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 2509943
4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2254141

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone (CID 30807146) is (4-fluorophenyl)-[4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1.
What is the InChIKey of (4-fluorophenyl)-[4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone?
The InChIKey is VEYOBQCNNCXJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4OS/c23-16-8-6-15(7-9-16)22(28)27-12-10-26(11-13-27)20-19-17-4-2-1-3-5-18(17)29-21(19)25-14-24-20/h6-9,14H,1-5,10-13H2.
What are the key properties of (4-fluorophenyl)-[4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone?
(4-fluorophenyl)-[4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone has a molecular weight of 410.52 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 30807146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).