5-methyl-13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C24H28N4S2 — CID 158697291

IUPAC5-methyl-13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cnc2c(c1)Cc1nc(Cc3ccsc3)nc(SCCCN3CCCCC3)c1-2
InChIInChI=1S/C24H28N4S2/c1-17-12-19-14-20-22(23(19)25-15-17)24(27-21(26-20)13-18-6-11-29-16-18)30-10-5-9-28-7-3-2-4-8-28/h6,11-12,15-16H,2-5,7-10,13-14H2,1H3
InChIKeyZNSALUJKTGIJEE-UHFFFAOYSA-N
MW436.65 g/mol
LogP5.37
Rot. Bonds7

About 5-methyl-13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

5-methyl-13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 158697291) has the molecular formula C24H28N4S2 and a molecular weight of 436.65 g/mol. Its IUPAC name is 5-methyl-13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name5-methyl-13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID158697291
Molecular FormulaC24H28N4S2
Molecular Weight436.65 g/mol
Exact Mass436.18
IUPAC Name5-methyl-13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cnc2c(c1)Cc1nc(Cc3ccsc3)nc(SCCCN3CCCCC3)c1-2
InChIInChI=1S/C24H28N4S2/c1-17-12-19-14-20-22(23(19)25-15-17)24(27-21(26-20)13-18-6-11-29-16-18)30-10-5-9-28-7-3-2-4-8-28/h6,11-12,15-16H,2-5,7-10,13-14H2,1H3
InChIKeyZNSALUJKTGIJEE-UHFFFAOYSA-N
XLogP5.37
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.65
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-methyl-13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Related Compounds

11-benzyl-5-methyl-N-(3-piperidin-1-ylpropyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
CID 160556515
5-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]pyrimidine
CID 86799174
2-[(3-bromophenyl)methyl]-7-methyl-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine
CID 160802541
7-methyl-2-(naphthalen-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine
CID 159626125
3-pyrrolidin-1-yl-N-(1-thiophen-3-ylethyl)propan-1-amine
CID 62091363
7-methyl-2-[(3-methylphenyl)methyl]-N-(3-piperidin-1-ylpropyl)-7,9-dihydro-6H-indeno[2,1-d]pyrimidin-4-amine
CID 157288816
4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine
CID 26352610
1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine
CID 141130542
1-methyl-4-[3-(4-methylphenyl)sulfanylpropyl]piperazine;hydrochloride
CID 2992853
4-[2-[5-methyl-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylethyl]morpholine
CID 126465783
1-(3-phenylsulfanylpropyl)piperidine;hydrochloride
CID 3038686
3-bromo-5-methyl-2-(2-pyrrolidin-1-ylethyl)pyridine
CID 83920354

Frequently Asked Questions

What is the IUPAC name of 5-methyl-13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 5-methyl-13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 158697291) is 5-methyl-13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 5-methyl-13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 5-methyl-13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1cnc2c(c1)Cc1nc(Cc3ccsc3)nc(SCCCN3CCCCC3)c1-2.
What is the InChIKey of 5-methyl-13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is ZNSALUJKTGIJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4S2/c1-17-12-19-14-20-22(23(19)25-15-17)24(27-21(26-20)13-18-6-11-29-16-18)30-10-5-9-28-7-3-2-4-8-28/h6,11-12,15-16H,2-5,7-10,13-14H2,1H3.
What are the key properties of 5-methyl-13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
5-methyl-13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 436.65 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 158697291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).