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

C24H32N6OS — CID 22464839

IUPAC4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-11-methyl-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(c2cccc(OC)c2)CC1)CN(C)CC3
InChIInChI=1S/C24H32N6OS/c1-27-10-7-20-21(16-27)32-24-22(20)23(25)30(17-26-24)9-4-8-28-11-13-29(14-12-28)18-5-3-6-19(15-18)31-2/h3,5-6,15,17,25H,4,7-14,16H2,1-2H3/b25-23-
InChIKeyULGDLBVLBJPUIQ-BZZOAKBMSA-N
MW452.63 g/mol
LogP2.79
Rot. Bonds6

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

4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine (PubChem CID 22464839) has the molecular formula C24H32N6OS and a molecular weight of 452.63 g/mol. Its IUPAC name is 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine.

Molecular Properties

Compound Name4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine
PubChem CID22464839
Molecular FormulaC24H32N6OS
Molecular Weight452.63 g/mol
Exact Mass452.24
IUPAC Name4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-11-methyl-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(c2cccc(OC)c2)CC1)CN(C)CC3
InChIInChI=1S/C24H32N6OS/c1-27-10-7-20-21(16-27)32-24-22(20)23(25)30(17-26-24)9-4-8-28-11-13-29(14-12-28)18-5-3-6-19(15-18)31-2/h3,5-6,15,17,25H,4,7-14,16H2,1-2H3/b25-23-
InChIKeyULGDLBVLBJPUIQ-BZZOAKBMSA-N
XLogP2.79
TPSA60.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-11-methyl-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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Related Compounds

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
2-[4-[3-(3-imino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)propyl]piperazin-1-yl]benzonitrile
CID 22464581
4-[(4-methoxyphenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine
CID 23886015
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22464714
4-[(2-chlorophenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine
CID 23858272
4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19334783
11-methyl-4-[2-[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride
CID 22464631
1-(6-chlorohexyl)-4-(3-methoxyphenyl)piperazine
CID 62229677
11-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride
CID 22464830
4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22002244
12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9181262
4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22464799

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine?
The IUPAC name of 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine (CID 22464839) is 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-11-methyl-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 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine?
The canonical SMILES for 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-11-methyl-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(c2cccc(OC)c2)CC1)CN(C)CC3.
What is the InChIKey of 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine?
The InChIKey is ULGDLBVLBJPUIQ-BZZOAKBMSA-N. The full InChI is InChI=1S/C24H32N6OS/c1-27-10-7-20-21(16-27)32-24-22(20)23(25)30(17-26-24)9-4-8-28-11-13-29(14-12-28)18-5-3-6-19(15-18)31-2/h3,5-6,15,17,25H,4,7-14,16H2,1-2H3/b25-23-.
What are the key properties of 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine?
4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-11-methyl-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 452.63 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-11-methyl-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 22464839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).