N-(3-amino-4-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

About N-(3-amino-4-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

N-(3-amino-4-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 119418975) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(3-amino-4-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound Name	N-(3-amino-4-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
PubChem CID	119418975
Molecular Formula	C20H22N4O3S
Molecular Weight	398.49 g/mol
Exact Mass	398.14
IUPAC Name	N-(3-amino-4-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILES	COc1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1N
InChI	InChI=1S/C20H22N4O3S/c1-11-16-19(23-15-6-4-3-5-9-24(15)20(16)26)28-17(11)18(25)22-12-7-8-14(27-2)13(21)10-12/h7-8,10H,3-6,9,21H2,1-2H3,(H,22,25)
InChIKey	CRBOTHFGIIXXIL-UHFFFAOYSA-N
XLogP	3.34
TPSA	99.24 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of N-(3-amino-4-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 119418975) is N-(3-amino-4-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for N-(3-amino-4-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for N-(3-amino-4-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is COc1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1N.

What is the InChIKey of N-(3-amino-4-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is CRBOTHFGIIXXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-11-16-19(23-15-6-4-3-5-9-24(15)20(16)26)28-17(11)18(25)22-12-7-8-14(27-2)13(21)10-12/h7-8,10H,3-6,9,21H2,1-2H3,(H,22,25).

What are the key properties of N-(3-amino-4-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

N-(3-amino-4-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-4-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 119418975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).