(15R)-5-(2-amino-4-methylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane

C24H26N4OS — CID 144714966

IUPAC(15R)-5-(2-amino-4-methylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane
SMILESCC.Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c(N)c1
InChIInChI=1S/C22H20N4OS.C2H6/c1-11-3-4-13(15(23)9-11)16-6-5-14-17(26-16)7-8-18-19(14)20-21(28-18)22(27)25-12(2)10-24-20;1-2/h3-9,12,24H,10,23H2,1-2H3,(H,25,27);1-2H3/t12-;/m1./s1
InChIKeyUCZAXIGSTRYGDL-UTONKHPSSA-N
MW418.57 g/mol
LogP5.58
Rot. Bonds1

About (15R)-5-(2-amino-4-methylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane

(15R)-5-(2-amino-4-methylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane (PubChem CID 144714966) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is (15R)-5-(2-amino-4-methylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane.

Molecular Properties

Compound Name(15R)-5-(2-amino-4-methylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane
PubChem CID144714966
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name(15R)-5-(2-amino-4-methylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane
SMILESCC.Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c(N)c1
InChIInChI=1S/C22H20N4OS.C2H6/c1-11-3-4-13(15(23)9-11)16-6-5-14-17(26-16)7-8-18-19(14)20-21(28-18)22(27)25-12(2)10-24-20;1-2/h3-9,12,24H,10,23H2,1-2H3,(H,25,27);1-2H3/t12-;/m1./s1
InChIKeyUCZAXIGSTRYGDL-UTONKHPSSA-N
XLogP5.58
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (15R)-5-(2-amino-4-methylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R)-5-(2-amino-4-methylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane?
The IUPAC name of (15R)-5-(2-amino-4-methylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane (CID 144714966) is (15R)-5-(2-amino-4-methylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane.
What is the SMILES notation for (15R)-5-(2-amino-4-methylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane?
The canonical SMILES for (15R)-5-(2-amino-4-methylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane is CC.Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c(N)c1.
What is the InChIKey of (15R)-5-(2-amino-4-methylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane?
The InChIKey is UCZAXIGSTRYGDL-UTONKHPSSA-N. The full InChI is InChI=1S/C22H20N4OS.C2H6/c1-11-3-4-13(15(23)9-11)16-6-5-14-17(26-16)7-8-18-19(14)20-21(28-18)22(27)25-12(2)10-24-20;1-2/h3-9,12,24H,10,23H2,1-2H3,(H,25,27);1-2H3/t12-;/m1./s1.
What are the key properties of (15R)-5-(2-amino-4-methylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane?
(15R)-5-(2-amino-4-methylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane has a molecular weight of 418.57 g/mol, XLogP of 5.58, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-(2-amino-4-methylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane is sourced from PubChem (CID 144714966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).