11-methyl-4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine

C27H32N6S — CID 22464636

IUPAC11-methyl-4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine
SMILES[H]/N=c1/c2c3c(sc2ncn1CCCN1CCN(c2cccc4ccccc24)CC1)CN(C)CC3
InChIInChI=1S/C27H32N6S/c1-30-13-10-22-24(18-30)34-27-25(22)26(28)33(19-29-27)12-5-11-31-14-16-32(17-15-31)23-9-4-7-20-6-2-3-8-21(20)23/h2-4,6-9,19,28H,5,10-18H2,1H3/b28-26-
InChIKeyAIOKWWIXTZXBGI-SGEDCAFJSA-N
MW472.66 g/mol
LogP3.93
Rot. Bonds5

About 11-methyl-4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine

11-methyl-4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine (PubChem CID 22464636) has the molecular formula C27H32N6S and a molecular weight of 472.66 g/mol. Its IUPAC name is 11-methyl-4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine.

Molecular Properties

Compound Name11-methyl-4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine
PubChem CID22464636
Molecular FormulaC27H32N6S
Molecular Weight472.66 g/mol
Exact Mass472.24
IUPAC Name11-methyl-4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine
SMILES[H]/N=c1/c2c3c(sc2ncn1CCCN1CCN(c2cccc4ccccc24)CC1)CN(C)CC3
InChIInChI=1S/C27H32N6S/c1-30-13-10-22-24(18-30)34-27-25(22)26(28)33(19-29-27)12-5-11-31-14-16-32(17-15-31)23-9-4-7-20-6-2-3-8-21(20)23/h2-4,6-9,19,28H,5,10-18H2,1H3/b28-26-
InChIKeyAIOKWWIXTZXBGI-SGEDCAFJSA-N
XLogP3.93
TPSA51.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-methyl-4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine?
The IUPAC name of 11-methyl-4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine (CID 22464636) is 11-methyl-4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine.
What is the SMILES notation for 11-methyl-4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine?
The canonical SMILES for 11-methyl-4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine is [H]/N=c1/c2c3c(sc2ncn1CCCN1CCN(c2cccc4ccccc24)CC1)CN(C)CC3.
What is the InChIKey of 11-methyl-4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine?
The InChIKey is AIOKWWIXTZXBGI-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H32N6S/c1-30-13-10-22-24(18-30)34-27-25(22)26(28)33(19-29-27)12-5-11-31-14-16-32(17-15-31)23-9-4-7-20-6-2-3-8-21(20)23/h2-4,6-9,19,28H,5,10-18H2,1H3/b28-26-.
What are the key properties of 11-methyl-4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine?
11-methyl-4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine has a molecular weight of 472.66 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine is sourced from PubChem (CID 22464636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).