4-[2-[4-(3-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

C22H26ClN5OS — CID 22464714

IUPAC4-[2-[4-(3-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
SMILESCN1CCc2c(sc3ncn(CCN4CCN(c5cccc(Cl)c5)CC4)c(=O)c23)C1
InChIInChI=1S/C22H26ClN5OS/c1-25-6-5-18-19(14-25)30-21-20(18)22(29)28(15-24-21)12-9-26-7-10-27(11-8-26)17-4-2-3-16(23)13-17/h2-4,13,15H,5-12,14H2,1H3
InChIKeyAREJUBJCCRFSHP-UHFFFAOYSA-N
MW444.00 g/mol
LogP2.92
Rot. Bonds4

About 4-[2-[4-(3-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

4-[2-[4-(3-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 (PubChem CID 22464714) has the molecular formula C22H26ClN5OS and a molecular weight of 444.00 g/mol. Its IUPAC name is 4-[2-[4-(3-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.

Molecular Properties

Compound Name4-[2-[4-(3-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
PubChem CID22464714
Molecular FormulaC22H26ClN5OS
Molecular Weight444.00 g/mol
Exact Mass443.15
IUPAC Name4-[2-[4-(3-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
SMILESCN1CCc2c(sc3ncn(CCN4CCN(c5cccc(Cl)c5)CC4)c(=O)c23)C1
InChIInChI=1S/C22H26ClN5OS/c1-25-6-5-18-19(14-25)30-21-20(18)22(29)28(15-24-21)12-9-26-7-10-27(11-8-26)17-4-2-3-16(23)13-17/h2-4,13,15H,5-12,14H2,1H3
InChIKeyAREJUBJCCRFSHP-UHFFFAOYSA-N
XLogP2.92
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-[4-(3-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 with MolForge

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Related Compounds

4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]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 22464799
11-methyl-4-[2-[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride
CID 22464631
4-[2-[4-(5-chloro-2-methoxyphenyl)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 22002244
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;dihydrochloride
CID 22464830
11-[(4-fluorophenyl)methyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]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 22464762
4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22464761
11-ethyl-4-[2-[4-(6-methyl-2-pyridinyl)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 22464671
11-[2-(4-chlorophenyl)ethyl]-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 150209786
4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine
CID 22464839
4-(3-chlorophenyl)-11-methyl-5-piperidin-1-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3996058
3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10206672
5-(butan-2-ylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4320097

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-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?
The IUPAC name of 4-[2-[4-(3-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 22464714) is 4-[2-[4-(3-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.
What is the SMILES notation for 4-[2-[4-(3-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?
The canonical SMILES for 4-[2-[4-(3-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 is CN1CCc2c(sc3ncn(CCN4CCN(c5cccc(Cl)c5)CC4)c(=O)c23)C1.
What is the InChIKey of 4-[2-[4-(3-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?
The InChIKey is AREJUBJCCRFSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5OS/c1-25-6-5-18-19(14-25)30-21-20(18)22(29)28(15-24-21)12-9-26-7-10-27(11-8-26)17-4-2-3-16(23)13-17/h2-4,13,15H,5-12,14H2,1H3.
What are the key properties of 4-[2-[4-(3-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?
4-[2-[4-(3-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 has a molecular weight of 444.00 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-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 is sourced from PubChem (CID 22464714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).