2-[2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylamino]acetamide

C20H22N6OS — CID 23657350

IUPAC2-[2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylamino]acetamide
SMILESCNc1nc2cc(-c3cccc(CCNCC(N)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C20H22N6OS/c1-12-10-24-19-18(22-2)25-15-9-16(28-20(15)26(12)19)14-5-3-4-13(8-14)6-7-23-11-17(21)27/h3-5,8-10,23H,6-7,11H2,1-2H3,(H2,21,27)(H,22,25)
InChIKeyWONYOHLOECXBDY-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.58
Rot. Bonds7

About 2-[2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylamino]acetamide

2-[2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylamino]acetamide (PubChem CID 23657350) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylamino]acetamide.

Molecular Properties

Compound Name2-[2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylamino]acetamide
PubChem CID23657350
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name2-[2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylamino]acetamide
SMILESCNc1nc2cc(-c3cccc(CCNCC(N)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C20H22N6OS/c1-12-10-24-19-18(22-2)25-15-9-16(28-20(15)26(12)19)14-5-3-4-13(8-14)6-7-23-11-17(21)27/h3-5,8-10,23H,6-7,11H2,1-2H3,(H2,21,27)(H,22,25)
InChIKeyWONYOHLOECXBDY-UHFFFAOYSA-N
XLogP2.58
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylamino]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 2-[2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylamino]acetamide?
The IUPAC name of 2-[2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylamino]acetamide (CID 23657350) is 2-[2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylamino]acetamide.
What is the SMILES notation for 2-[2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylamino]acetamide?
The canonical SMILES for 2-[2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylamino]acetamide is CNc1nc2cc(-c3cccc(CCNCC(N)=O)c3)sc2n2c(C)cnc12.
What is the InChIKey of 2-[2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylamino]acetamide?
The InChIKey is WONYOHLOECXBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-12-10-24-19-18(22-2)25-15-9-16(28-20(15)26(12)19)14-5-3-4-13(8-14)6-7-23-11-17(21)27/h3-5,8-10,23H,6-7,11H2,1-2H3,(H2,21,27)(H,22,25).
What are the key properties of 2-[2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylamino]acetamide?
2-[2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylamino]acetamide has a molecular weight of 394.50 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylamino]acetamide is sourced from PubChem (CID 23657350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).