6-[4-(4-acetylphenyl)piperazin-1-yl]-11-(4-methylpiperidin-1-yl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile

C27H28N8OS — CID 10649424

IUPAC6-[4-(4-acetylphenyl)piperazin-1-yl]-11-(4-methylpiperidin-1-yl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile
SMILESCC(=O)c1ccc(N2CCN(c3nnnc4c3sc3nc(N5CCC(C)CC5)c(C#N)cc34)CC2)cc1
InChIInChI=1S/C27H28N8OS/c1-17-7-9-34(10-8-17)25-20(16-28)15-22-23-24(37-27(22)29-25)26(31-32-30-23)35-13-11-33(12-14-35)21-5-3-19(4-6-21)18(2)36/h3-6,15,17H,7-14H2,1-2H3
InChIKeySWXKKGGXVVWSRW-UHFFFAOYSA-N
MW512.64 g/mol
LogP4.27
Rot. Bonds4

About 6-[4-(4-acetylphenyl)piperazin-1-yl]-11-(4-methylpiperidin-1-yl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile

6-[4-(4-acetylphenyl)piperazin-1-yl]-11-(4-methylpiperidin-1-yl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile (PubChem CID 10649424) has the molecular formula C27H28N8OS and a molecular weight of 512.64 g/mol. Its IUPAC name is 6-[4-(4-acetylphenyl)piperazin-1-yl]-11-(4-methylpiperidin-1-yl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile.

Molecular Properties

Compound Name6-[4-(4-acetylphenyl)piperazin-1-yl]-11-(4-methylpiperidin-1-yl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile
PubChem CID10649424
Molecular FormulaC27H28N8OS
Molecular Weight512.64 g/mol
Exact Mass512.21
IUPAC Name6-[4-(4-acetylphenyl)piperazin-1-yl]-11-(4-methylpiperidin-1-yl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile
SMILESCC(=O)c1ccc(N2CCN(c3nnnc4c3sc3nc(N5CCC(C)CC5)c(C#N)cc34)CC2)cc1
InChIInChI=1S/C27H28N8OS/c1-17-7-9-34(10-8-17)25-20(16-28)15-22-23-24(37-27(22)29-25)26(31-32-30-23)35-13-11-33(12-14-35)21-5-3-19(4-6-21)18(2)36/h3-6,15,17H,7-14H2,1-2H3
InChIKeySWXKKGGXVVWSRW-UHFFFAOYSA-N
XLogP4.27
TPSA102.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-[4-(4-acetylphenyl)piperazin-1-yl]-11-(4-methylpiperidin-1-yl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-acetylphenyl)piperazin-1-yl]-11-(4-methylpiperidin-1-yl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile?
The IUPAC name of 6-[4-(4-acetylphenyl)piperazin-1-yl]-11-(4-methylpiperidin-1-yl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile (CID 10649424) is 6-[4-(4-acetylphenyl)piperazin-1-yl]-11-(4-methylpiperidin-1-yl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile.
What is the SMILES notation for 6-[4-(4-acetylphenyl)piperazin-1-yl]-11-(4-methylpiperidin-1-yl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile?
The canonical SMILES for 6-[4-(4-acetylphenyl)piperazin-1-yl]-11-(4-methylpiperidin-1-yl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile is CC(=O)c1ccc(N2CCN(c3nnnc4c3sc3nc(N5CCC(C)CC5)c(C#N)cc34)CC2)cc1.
What is the InChIKey of 6-[4-(4-acetylphenyl)piperazin-1-yl]-11-(4-methylpiperidin-1-yl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile?
The InChIKey is SWXKKGGXVVWSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8OS/c1-17-7-9-34(10-8-17)25-20(16-28)15-22-23-24(37-27(22)29-25)26(31-32-30-23)35-13-11-33(12-14-35)21-5-3-19(4-6-21)18(2)36/h3-6,15,17H,7-14H2,1-2H3.
What are the key properties of 6-[4-(4-acetylphenyl)piperazin-1-yl]-11-(4-methylpiperidin-1-yl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile?
6-[4-(4-acetylphenyl)piperazin-1-yl]-11-(4-methylpiperidin-1-yl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile has a molecular weight of 512.64 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-acetylphenyl)piperazin-1-yl]-11-(4-methylpiperidin-1-yl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile is sourced from PubChem (CID 10649424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).