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

C21H23ClN4OS — CID 3996058

IUPAC4-(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
SMILESCN1CCc2c(sc3nc(N4CCCCC4)n(-c4cccc(Cl)c4)c(=O)c23)C1
InChIInChI=1S/C21H23ClN4OS/c1-24-11-8-16-17(13-24)28-19-18(16)20(27)26(15-7-5-6-14(22)12-15)21(23-19)25-9-3-2-4-10-25/h5-7,12H,2-4,8-11,13H2,1H3
InChIKeyLETDOYCTSGDMHY-UHFFFAOYSA-N
MW414.96 g/mol
LogP4.08
Rot. Bonds2

About 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

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 (PubChem CID 3996058) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID3996058
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name4-(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
SMILESCN1CCc2c(sc3nc(N4CCCCC4)n(-c4cccc(Cl)c4)c(=O)c23)C1
InChIInChI=1S/C21H23ClN4OS/c1-24-11-8-16-17(13-24)28-19-18(16)20(27)26(15-7-5-6-14(22)12-15)21(23-19)25-9-3-2-4-10-25/h5-7,12H,2-4,8-11,13H2,1H3
InChIKeyLETDOYCTSGDMHY-UHFFFAOYSA-N
XLogP4.08
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

4-(4-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 2032419
5-[bis[(2S)-2-hydroxypropyl]amino]-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 28913495
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
5-(butylamino)-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 2012002
4-(3-chlorophenyl)-5-(1,3-dioxolan-2-ylmethylsulfanyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3875737
4-(3-chlorophenyl)-11-methyl-5-(2-phenoxyethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4026547
3-phenyl-2-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 11405897
ethyl 4-[4-(4-chlorophenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]piperazine-1-carboxylate
CID 2017144
7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 2015289
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
N-(3-chlorophenyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 18849341
7-(3-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one
CID 2029754

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCc2c(sc3nc(N4CCCCC4)n(-c4cccc(Cl)c4)c(=O)c23)C1.
What is the InChIKey of 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?
The InChIKey is LETDOYCTSGDMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-24-11-8-16-17(13-24)28-19-18(16)20(27)26(15-7-5-6-14(22)12-15)21(23-19)25-9-3-2-4-10-25/h5-7,12H,2-4,8-11,13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 414.96 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3996058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).