6-(2-ethyl-6-methylphenyl)-13-[(4-methyl-1,3-thiazol-2-yl)amino]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C27H20N4O4S — CID 89274066

IUPAC6-(2-ethyl-6-methylphenyl)-13-[(4-methyl-1,3-thiazol-2-yl)amino]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCc1cccc(C)c1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(Nc1nc(C)cs1)C3=O
InChIInChI=1S/C27H20N4O4S/c1-4-15-7-5-6-13(2)22(15)30-23(32)16-8-10-18-21-19(11-9-17(20(16)21)24(30)33)26(35)31(25(18)34)29-27-28-14(3)12-36-27/h5-12H,4H2,1-3H3,(H,28,29)
InChIKeyJQSZPACDBYCMMF-UHFFFAOYSA-N
MW496.55 g/mol
LogP4.90
Rot. Bonds4

About 6-(2-ethyl-6-methylphenyl)-13-[(4-methyl-1,3-thiazol-2-yl)amino]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6-(2-ethyl-6-methylphenyl)-13-[(4-methyl-1,3-thiazol-2-yl)amino]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 89274066) has the molecular formula C27H20N4O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is 6-(2-ethyl-6-methylphenyl)-13-[(4-methyl-1,3-thiazol-2-yl)amino]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6-(2-ethyl-6-methylphenyl)-13-[(4-methyl-1,3-thiazol-2-yl)amino]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID89274066
Molecular FormulaC27H20N4O4S
Molecular Weight496.55 g/mol
Exact Mass496.12
IUPAC Name6-(2-ethyl-6-methylphenyl)-13-[(4-methyl-1,3-thiazol-2-yl)amino]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCc1cccc(C)c1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(Nc1nc(C)cs1)C3=O
InChIInChI=1S/C27H20N4O4S/c1-4-15-7-5-6-13(2)22(15)30-23(32)16-8-10-18-21-19(11-9-17(20(16)21)24(30)33)26(35)31(25(18)34)29-27-28-14(3)12-36-27/h5-12H,4H2,1-3H3,(H,28,29)
InChIKeyJQSZPACDBYCMMF-UHFFFAOYSA-N
XLogP4.90
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-(2-ethyl-6-methylphenyl)-13-[(4-methyl-1,3-thiazol-2-yl)amino]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-ethyl-6-methylphenyl)-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 118026382
2-(2-ethyl-6-methylphenyl)-5-hydroxyisoindole-1,3-dione
CID 86159842
3,4-dibromo-1-(2-ethyl-6-methylphenyl)pyrrole-2,5-dione
CID 14349492
7,18-bis(2,6-dimethylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;ethane
CID 153390184
4-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazol-2-amine
CID 60723741
3,8-bis(2-ethyl-6-methylphenyl)-1-prop-1-enyl-3,8-phenanthroline-2,4,7,9-tetrone
CID 123557471
5-chloro-2-(2,6-diethylphenyl)isoindole-1,3-dione
CID 13245428
2-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide
CID 22515454
1-(2-ethyl-6-methylphenyl)pyrrolidine
CID 168515642
2-(4,8-dimethyl-2-oxoquinolin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 46301154
2-N,6-N-bis[3-[13-(2,6-dimethylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]pyridine-2,6-dicarboxamide
CID 58528154
6,13-bis(2,4,6-trimethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 45253896

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethyl-6-methylphenyl)-13-[(4-methyl-1,3-thiazol-2-yl)amino]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6-(2-ethyl-6-methylphenyl)-13-[(4-methyl-1,3-thiazol-2-yl)amino]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 89274066) is 6-(2-ethyl-6-methylphenyl)-13-[(4-methyl-1,3-thiazol-2-yl)amino]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6-(2-ethyl-6-methylphenyl)-13-[(4-methyl-1,3-thiazol-2-yl)amino]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6-(2-ethyl-6-methylphenyl)-13-[(4-methyl-1,3-thiazol-2-yl)amino]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CCc1cccc(C)c1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(Nc1nc(C)cs1)C3=O.
What is the InChIKey of 6-(2-ethyl-6-methylphenyl)-13-[(4-methyl-1,3-thiazol-2-yl)amino]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is JQSZPACDBYCMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O4S/c1-4-15-7-5-6-13(2)22(15)30-23(32)16-8-10-18-21-19(11-9-17(20(16)21)24(30)33)26(35)31(25(18)34)29-27-28-14(3)12-36-27/h5-12H,4H2,1-3H3,(H,28,29).
What are the key properties of 6-(2-ethyl-6-methylphenyl)-13-[(4-methyl-1,3-thiazol-2-yl)amino]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6-(2-ethyl-6-methylphenyl)-13-[(4-methyl-1,3-thiazol-2-yl)amino]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 496.55 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethyl-6-methylphenyl)-13-[(4-methyl-1,3-thiazol-2-yl)amino]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 89274066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).