4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

About 4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 24512837) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound Name	4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
PubChem CID	24512837
Molecular Formula	C21H23N3O2S2
Molecular Weight	413.57 g/mol
Exact Mass	413.12
IUPAC Name	4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILES	Cc1ccc(CSCCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1
InChI	InChI=1S/C21H23N3O2S2/c1-13-5-7-15(8-6-13)12-27-11-9-22-19(25)18-14(2)17-20(28-18)23-16-4-3-10-24(16)21(17)26/h5-8H,3-4,9-12H2,1-2H3,(H,22,25)
InChIKey	YYSLFEJXOCNQNE-UHFFFAOYSA-N
XLogP	3.68
TPSA	63.99 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.57
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of 4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 24512837) is 4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for 4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for 4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is Cc1ccc(CSCCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1.

What is the InChIKey of 4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is YYSLFEJXOCNQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-13-5-7-15(8-6-13)12-27-11-9-22-19(25)18-14(2)17-20(28-18)23-16-4-3-10-24(16)21(17)26/h5-8H,3-4,9-12H2,1-2H3,(H,22,25).

What are the key properties of 4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 24512837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).