N-methyl-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

C21H24N6OS — CID 25093452

IUPACN-methyl-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
SMILESCNC(=O)CNCCc1cccc(-c2cc3nc(NC)c4ncc(C)n4c3s2)c1
InChIInChI=1S/C21H24N6OS/c1-13-11-25-20-19(23-3)26-16-10-17(29-21(16)27(13)20)15-6-4-5-14(9-15)7-8-24-12-18(28)22-2/h4-6,9-11,24H,7-8,12H2,1-3H3,(H,22,28)(H,23,26)
InChIKeyFLGGTJDUMUNBCT-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.84
Rot. Bonds7

About N-methyl-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

N-methyl-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 25093452) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is N-methyl-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 NameN-methyl-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 CID25093452
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC NameN-methyl-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
SMILESCNC(=O)CNCCc1cccc(-c2cc3nc(NC)c4ncc(C)n4c3s2)c1
InChIInChI=1S/C21H24N6OS/c1-13-11-25-20-19(23-3)26-16-10-17(29-21(16)27(13)20)15-6-4-5-14(9-15)7-8-24-12-18(28)22-2/h4-6,9-11,24H,7-8,12H2,1-3H3,(H,22,28)(H,23,26)
InChIKeyFLGGTJDUMUNBCT-UHFFFAOYSA-N
XLogP2.84
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-methyl-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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-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 N-methyl-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 25093452) is N-methyl-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 N-methyl-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 N-methyl-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 CNC(=O)CNCCc1cccc(-c2cc3nc(NC)c4ncc(C)n4c3s2)c1.
What is the InChIKey of N-methyl-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 FLGGTJDUMUNBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-13-11-25-20-19(23-3)26-16-10-17(29-21(16)27(13)20)15-6-4-5-14(9-15)7-8-24-12-18(28)22-2/h4-6,9-11,24H,7-8,12H2,1-3H3,(H,22,28)(H,23,26).
What are the key properties of N-methyl-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?
N-methyl-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 408.53 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-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 25093452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).