5-methyl-2-[4-methyl-3-(2-pyridin-4-ylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene

C24H27N5S — CID 69489910

IUPAC5-methyl-2-[4-methyl-3-(2-pyridin-4-ylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCc1cc2c(s1)NC=c1cccnc1=C2N1CCN(C)C(CCc2ccncc2)C1
InChIInChI=1S/C24H27N5S/c1-17-14-21-23(22-19(4-3-9-26-22)15-27-24(21)30-17)29-13-12-28(2)20(16-29)6-5-18-7-10-25-11-8-18/h3-4,7-11,14-15,20,27H,5-6,12-13,16H2,1-2H3
InChIKeyINISRDXXXBZGOM-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.42
Rot. Bonds4

About 5-methyl-2-[4-methyl-3-(2-pyridin-4-ylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene

5-methyl-2-[4-methyl-3-(2-pyridin-4-ylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (PubChem CID 69489910) has the molecular formula C24H27N5S and a molecular weight of 417.58 g/mol. Its IUPAC name is 5-methyl-2-[4-methyl-3-(2-pyridin-4-ylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.

Molecular Properties

Compound Name5-methyl-2-[4-methyl-3-(2-pyridin-4-ylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
PubChem CID69489910
Molecular FormulaC24H27N5S
Molecular Weight417.58 g/mol
Exact Mass417.20
IUPAC Name5-methyl-2-[4-methyl-3-(2-pyridin-4-ylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCc1cc2c(s1)NC=c1cccnc1=C2N1CCN(C)C(CCc2ccncc2)C1
InChIInChI=1S/C24H27N5S/c1-17-14-21-23(22-19(4-3-9-26-22)15-27-24(21)30-17)29-13-12-28(2)20(16-29)6-5-18-7-10-25-11-8-18/h3-4,7-11,14-15,20,27H,5-6,12-13,16H2,1-2H3
InChIKeyINISRDXXXBZGOM-UHFFFAOYSA-N
XLogP2.42
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-methyl-2-[4-methyl-3-(2-pyridin-4-ylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene with MolForge

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Related Compounds

2-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69214894
5-tert-butyl-2-[4-methyl-3-(2-phenylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride
CID 69489975
2-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-5-propan-2-yl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride
CID 69215143
2-[3-[2-(3-methoxyphenyl)ethyl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69487140
12-chloro-2-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69214974
8-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 21093540
2-[4-(12-chloro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol
CID 69214830
2-[4-(3-fluoropropyl)-3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69215365
2-[3-(2-methoxyethyl)-4-propylpiperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69214039
2-[3-(2-phenylethyl)piperazin-1-yl]-5-propan-2-yl-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69486957
2-[4-cyclopropyl-3-(2-methoxyethyl)piperazin-1-yl]-5-propan-2-yl-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride
CID 69213848
4-[(3S)-3-(2-ethoxyethyl)-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135525306

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-methyl-3-(2-pyridin-4-ylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The IUPAC name of 5-methyl-2-[4-methyl-3-(2-pyridin-4-ylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (CID 69489910) is 5-methyl-2-[4-methyl-3-(2-pyridin-4-ylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.
What is the SMILES notation for 5-methyl-2-[4-methyl-3-(2-pyridin-4-ylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The canonical SMILES for 5-methyl-2-[4-methyl-3-(2-pyridin-4-ylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is Cc1cc2c(s1)NC=c1cccnc1=C2N1CCN(C)C(CCc2ccncc2)C1.
What is the InChIKey of 5-methyl-2-[4-methyl-3-(2-pyridin-4-ylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The InChIKey is INISRDXXXBZGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5S/c1-17-14-21-23(22-19(4-3-9-26-22)15-27-24(21)30-17)29-13-12-28(2)20(16-29)6-5-18-7-10-25-11-8-18/h3-4,7-11,14-15,20,27H,5-6,12-13,16H2,1-2H3.
What are the key properties of 5-methyl-2-[4-methyl-3-(2-pyridin-4-ylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
5-methyl-2-[4-methyl-3-(2-pyridin-4-ylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene has a molecular weight of 417.58 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-methyl-3-(2-pyridin-4-ylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is sourced from PubChem (CID 69489910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).