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

C25H29N5S — CID 69486957

IUPAC2-[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
SMILESCC(C)c1nc2c(s1)NC=c1cccnc1=C2N1CCNC(CCc2ccccc2)C1
InChIInChI=1S/C25H29N5S/c1-17(2)24-29-22-23(21-19(9-6-12-27-21)15-28-25(22)31-24)30-14-13-26-20(16-30)11-10-18-7-4-3-5-8-18/h3-9,12,15,17,20,26,28H,10-11,13-14,16H2,1-2H3
InChIKeyANZUCSSGTDUVFM-UHFFFAOYSA-N
MW431.61 g/mol
LogP2.89
Rot. Bonds5

About 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

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 (PubChem CID 69486957) has the molecular formula C25H29N5S and a molecular weight of 431.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID69486957
Molecular FormulaC25H29N5S
Molecular Weight431.61 g/mol
Exact Mass431.21
IUPAC Name2-[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
SMILESCC(C)c1nc2c(s1)NC=c1cccnc1=C2N1CCNC(CCc2ccccc2)C1
InChIInChI=1S/C25H29N5S/c1-17(2)24-29-22-23(21-19(9-6-12-27-21)15-28-25(22)31-24)30-14-13-26-20(16-30)11-10-18-7-4-3-5-8-18/h3-9,12,15,17,20,26,28H,10-11,13-14,16H2,1-2H3
InChIKeyANZUCSSGTDUVFM-UHFFFAOYSA-N
XLogP2.89
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[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 69214282
2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(3,3,3-trifluoropropyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69211659
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
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
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-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
5-cyclopentyl-2-(4-methylpiperazin-1-yl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69489601
1-methyl-3-(2-phenylethyl)piperazine
CID 82470032
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-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride
CID 173174456
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
7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 23083673

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nc2c(s1)NC=c1cccnc1=C2N1CCNC(CCc2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is ANZUCSSGTDUVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5S/c1-17(2)24-29-22-23(21-19(9-6-12-27-21)15-28-25(22)31-24)30-14-13-26-20(16-30)11-10-18-7-4-3-5-8-18/h3-9,12,15,17,20,26,28H,10-11,13-14,16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 431.61 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69486957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).