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]methylamino]acetamide

C19H20N6OS — CID 25093447

IUPAC2-[[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]methylamino]acetamide
SMILESCNc1nc2cc(-c3cccc(CNCC(N)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C19H20N6OS/c1-11-8-23-18-17(21-2)24-14-7-15(27-19(14)25(11)18)13-5-3-4-12(6-13)9-22-10-16(20)26/h3-8,22H,9-10H2,1-2H3,(H2,20,26)(H,21,24)
InChIKeyNESVCOQUFDGZKO-UHFFFAOYSA-N
MW380.48 g/mol
LogP2.54
Rot. Bonds6

About 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]methylamino]acetamide

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]methylamino]acetamide (PubChem CID 25093447) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 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]methylamino]acetamide.

Molecular Properties

Compound Name2-[[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]methylamino]acetamide
PubChem CID25093447
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name2-[[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]methylamino]acetamide
SMILESCNc1nc2cc(-c3cccc(CNCC(N)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C19H20N6OS/c1-11-8-23-18-17(21-2)24-14-7-15(27-19(14)25(11)18)13-5-3-4-12(6-13)9-22-10-16(20)26/h3-8,22H,9-10H2,1-2H3,(H2,20,26)(H,21,24)
InChIKeyNESVCOQUFDGZKO-UHFFFAOYSA-N
XLogP2.54
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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]methylamino]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]methylamino]acetamide?
The IUPAC name of 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]methylamino]acetamide (CID 25093447) is 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]methylamino]acetamide.
What is the SMILES notation for 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]methylamino]acetamide?
The canonical SMILES for 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]methylamino]acetamide is CNc1nc2cc(-c3cccc(CNCC(N)=O)c3)sc2n2c(C)cnc12.
What is the InChIKey of 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]methylamino]acetamide?
The InChIKey is NESVCOQUFDGZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-11-8-23-18-17(21-2)24-14-7-15(27-19(14)25(11)18)13-5-3-4-12(6-13)9-22-10-16(20)26/h3-8,22H,9-10H2,1-2H3,(H2,20,26)(H,21,24).
What are the key properties of 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]methylamino]acetamide?
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]methylamino]acetamide has a molecular weight of 380.48 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]methylamino]acetamide is sourced from PubChem (CID 25093447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).