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

C23H29N5OS — CID 22464831

IUPAC11-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
SMILESCc1ccccc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIInChI=1S/C23H29N5OS/c1-17-5-3-4-6-19(17)27-12-9-26(10-13-27)11-14-28-16-24-22-21(23(28)29)18-7-8-25(2)15-20(18)30-22/h3-6,16H,7-15H2,1-2H3
InChIKeyDOSWXEACORUGRU-UHFFFAOYSA-N
MW423.59 g/mol
LogP2.58
Rot. Bonds4

About 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

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 (PubChem CID 22464831) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID22464831
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name11-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
SMILESCc1ccccc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIInChI=1S/C23H29N5OS/c1-17-5-3-4-6-19(17)27-12-9-26(10-13-27)11-14-28-16-24-22-21(23(28)29)18-7-8-25(2)15-20(18)30-22/h3-6,16H,7-15H2,1-2H3
InChIKeyDOSWXEACORUGRU-UHFFFAOYSA-N
XLogP2.58
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-(methylsulfanyl)-3-phenyl-7-propyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 4325210
11-Methyl-4-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22464649
4-[2-[4-(2-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 22464720
2-Ethylsulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-3H-9-thia-1,3,7-triaza-fluoren-4-one
CID 2258991
7-methyl-2-[(2-methylprop-2-en-1-yl)sulfanyl]-3-phenyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1888316
4-[2-[4-(1-Benzothiophen-7-yl)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 44405669
5,6-dimethyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 873444
2-(ethylsulfanyl)-3-phenyl-7-(propan-2-yl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1900053
7-methyl-3-(4-methylphenyl)-2-(prop-2-en-1-ylsulfanyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1902590
7-methyl-3-(4-methylphenyl)-2-[(2-methylprop-2-en-1-yl)sulfanyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1902858
2-(ethylsulfanyl)-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1903900
7-Benzyl-3,5,6,8-tetrahydropyrido[2,3]thieno[2,4-d]pyrimidin-4-one
CID 693913

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 22464831) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1.
What is the InChIKey of 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?
The InChIKey is DOSWXEACORUGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-17-5-3-4-6-19(17)27-12-9-26(10-13-27)11-14-28-16-24-22-21(23(28)29)18-7-8-25(2)15-20(18)30-22/h3-6,16H,7-15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 423.59 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22464831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).