4-amino-11-benzyl-5-(phenoxymethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C23H22N4O2S — CID 2006669

IUPAC4-amino-11-benzyl-5-(phenoxymethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESNn1c(COc2ccccc2)nc2sc3c(c2c1=O)CCN(Cc1ccccc1)C3
InChIInChI=1S/C23H22N4O2S/c24-27-20(15-29-17-9-5-2-6-10-17)25-22-21(23(27)28)18-11-12-26(14-19(18)30-22)13-16-7-3-1-4-8-16/h1-10H,11-15,24H2
InChIKeyHBRWSWJSJFKFED-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.31
Rot. Bonds5

About 4-amino-11-benzyl-5-(phenoxymethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-amino-11-benzyl-5-(phenoxymethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 2006669) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-amino-11-benzyl-5-(phenoxymethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-amino-11-benzyl-5-(phenoxymethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID2006669
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name4-amino-11-benzyl-5-(phenoxymethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESNn1c(COc2ccccc2)nc2sc3c(c2c1=O)CCN(Cc1ccccc1)C3
InChIInChI=1S/C23H22N4O2S/c24-27-20(15-29-17-9-5-2-6-10-17)25-22-21(23(27)28)18-11-12-26(14-19(18)30-22)13-16-7-3-1-4-8-16/h1-10H,11-15,24H2
InChIKeyHBRWSWJSJFKFED-UHFFFAOYSA-N
XLogP3.31
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-amino-11-benzyl-5-(phenoxymethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one 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

4-amino-11-benzyl-5-[(4-methylphenoxy)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2028429
4-amino-11-ethyl-5-[(4-ethylphenoxy)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2021469
4-amino-5-[(2-chlorophenoxy)methyl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2020981
11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 11681662
11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849452
4,13-dibenzyl-7-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4892469
methyl 2-[[11-benzyl-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]acetate
CID 3743209
13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 1417924
2-[[11-benzyl-4-(4-ethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 18849495
11-benzyl-4-(4-methylphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849450
11-benzyl-4-(4-ethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849511
2-[[11-benzyl-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]-N-(4-methoxyphenyl)acetamide
CID 18849440

Frequently Asked Questions

What is the IUPAC name of 4-amino-11-benzyl-5-(phenoxymethyl)-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-amino-11-benzyl-5-(phenoxymethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 2006669) is 4-amino-11-benzyl-5-(phenoxymethyl)-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-amino-11-benzyl-5-(phenoxymethyl)-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-amino-11-benzyl-5-(phenoxymethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is Nn1c(COc2ccccc2)nc2sc3c(c2c1=O)CCN(Cc1ccccc1)C3.
What is the InChIKey of 4-amino-11-benzyl-5-(phenoxymethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is HBRWSWJSJFKFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c24-27-20(15-29-17-9-5-2-6-10-17)25-22-21(23(27)28)18-11-12-26(14-19(18)30-22)13-16-7-3-1-4-8-16/h1-10H,11-15,24H2.
What are the key properties of 4-amino-11-benzyl-5-(phenoxymethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-amino-11-benzyl-5-(phenoxymethyl)-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 418.52 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-11-benzyl-5-(phenoxymethyl)-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 2006669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).