N-[5-(3-methylimidazol-4-yl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide

C22H22N6OS — CID 88942017

IUPACN-[5-(3-methylimidazol-4-yl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cncn3C)nn1-c1ccccc1C)CCC2
InChIInChI=1S/C22H22N6OS/c1-13-7-4-5-10-17(13)28-20-15(19(26-28)18-11-23-12-27(18)3)8-6-9-16-21(20)30-22(25-16)24-14(2)29/h4-5,7,10-12H,6,8-9H2,1-3H3,(H,24,25,29)
InChIKeyQLEYDOGTJDKHTE-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.15
Rot. Bonds3

About N-[5-(3-methylimidazol-4-yl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide

N-[5-(3-methylimidazol-4-yl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide (PubChem CID 88942017) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is N-[5-(3-methylimidazol-4-yl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide.

Molecular Properties

Compound NameN-[5-(3-methylimidazol-4-yl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
PubChem CID88942017
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC NameN-[5-(3-methylimidazol-4-yl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cncn3C)nn1-c1ccccc1C)CCC2
InChIInChI=1S/C22H22N6OS/c1-13-7-4-5-10-17(13)28-20-15(19(26-28)18-11-23-12-27(18)3)8-6-9-16-21(20)30-22(25-16)24-14(2)29/h4-5,7,10-12H,6,8-9H2,1-3H3,(H,24,25,29)
InChIKeyQLEYDOGTJDKHTE-UHFFFAOYSA-N
XLogP4.15
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-(3-methylimidazol-4-yl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-methylimidazol-4-yl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide?
The IUPAC name of N-[5-(3-methylimidazol-4-yl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide (CID 88942017) is N-[5-(3-methylimidazol-4-yl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide.
What is the SMILES notation for N-[5-(3-methylimidazol-4-yl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide?
The canonical SMILES for N-[5-(3-methylimidazol-4-yl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cncn3C)nn1-c1ccccc1C)CCC2.
What is the InChIKey of N-[5-(3-methylimidazol-4-yl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide?
The InChIKey is QLEYDOGTJDKHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-13-7-4-5-10-17(13)28-20-15(19(26-28)18-11-23-12-27(18)3)8-6-9-16-21(20)30-22(25-16)24-14(2)29/h4-5,7,10-12H,6,8-9H2,1-3H3,(H,24,25,29).
What are the key properties of N-[5-(3-methylimidazol-4-yl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide?
N-[5-(3-methylimidazol-4-yl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide has a molecular weight of 418.53 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-methylimidazol-4-yl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide is sourced from PubChem (CID 88942017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).