3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene

C22H27N4S+ — CID 7194425

IUPAC3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
SMILESc1ccc(C[NH+]2CCN(c3ncnc4sc5c(c34)CCCCC5)CC2)cc1
InChIInChI=1S/C22H26N4S/c1-3-7-17(8-4-1)15-25-11-13-26(14-12-25)21-20-18-9-5-2-6-10-19(18)27-22(20)24-16-23-21/h1,3-4,7-8,16H,2,5-6,9-15H2/p+1
InChIKeyAAYSHLJKTASVMS-UHFFFAOYSA-O
MW379.55 g/mol
LogP2.87
Rot. Bonds3

About 3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene

3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene (PubChem CID 7194425) has the molecular formula C22H27N4S+ and a molecular weight of 379.55 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene.

Molecular Properties

Compound Name3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
PubChem CID7194425
Molecular FormulaC22H27N4S+
Molecular Weight379.55 g/mol
Exact Mass379.20
IUPAC Name3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
SMILESc1ccc(C[NH+]2CCN(c3ncnc4sc5c(c34)CCCCC5)CC2)cc1
InChIInChI=1S/C22H26N4S/c1-3-7-17(8-4-1)15-25-11-13-26(14-12-25)21-20-18-9-5-2-6-10-19(18)27-22(20)24-16-23-21/h1,3-4,7-8,16H,2,5-6,9-15H2/p+1
InChIKeyAAYSHLJKTASVMS-UHFFFAOYSA-O
XLogP2.87
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene with MolForge

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Related Compounds

12-(4-benzylpiperazin-4-ium-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 5193684
4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9172521
(7R)-4-(4-benzylpiperazin-4-ium-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2250427
4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9025187
4-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2857441
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2254141
furan-2-yl-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1149179
4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 46600048
4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 126819385
4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 51286391
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene?
The IUPAC name of 3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene (CID 7194425) is 3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene.
What is the SMILES notation for 3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene?
The canonical SMILES for 3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene is c1ccc(C[NH+]2CCN(c3ncnc4sc5c(c34)CCCCC5)CC2)cc1.
What is the InChIKey of 3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene?
The InChIKey is AAYSHLJKTASVMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N4S/c1-3-7-17(8-4-1)15-25-11-13-26(14-12-25)21-20-18-9-5-2-6-10-19(18)27-22(20)24-16-23-21/h1,3-4,7-8,16H,2,5-6,9-15H2/p+1.
What are the key properties of 3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene?
3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene has a molecular weight of 379.55 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene is sourced from PubChem (CID 7194425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).