6-amino-8-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

C22H20N4O3S — CID 1201903

IUPAC6-amino-8-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESCOc1ccc(-c2c3c(nc4sc(C(=O)Nc5cc(C)on5)c(N)c24)CCC3)cc1
InChIInChI=1S/C22H20N4O3S/c1-11-10-16(26-29-11)25-21(27)20-19(23)18-17(12-6-8-13(28-2)9-7-12)14-4-3-5-15(14)24-22(18)30-20/h6-10H,3-5,23H2,1-2H3,(H,25,26,27)
InChIKeyBEDLVVKLVDDSHO-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.59
Rot. Bonds4

About 6-amino-8-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

6-amino-8-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (PubChem CID 1201903) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 6-amino-8-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-8-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
PubChem CID1201903
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name6-amino-8-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESCOc1ccc(-c2c3c(nc4sc(C(=O)Nc5cc(C)on5)c(N)c24)CCC3)cc1
InChIInChI=1S/C22H20N4O3S/c1-11-10-16(26-29-11)25-21(27)20-19(23)18-17(12-6-8-13(28-2)9-7-12)14-4-3-5-15(14)24-22(18)30-20/h6-10H,3-5,23H2,1-2H3,(H,25,26,27)
InChIKeyBEDLVVKLVDDSHO-UHFFFAOYSA-N
XLogP4.59
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-amino-8-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The IUPAC name of 6-amino-8-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (CID 1201903) is 6-amino-8-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-8-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-8-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is COc1ccc(-c2c3c(nc4sc(C(=O)Nc5cc(C)on5)c(N)c24)CCC3)cc1.
What is the InChIKey of 6-amino-8-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The InChIKey is BEDLVVKLVDDSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-11-10-16(26-29-11)25-21(27)20-19(23)18-17(12-6-8-13(28-2)9-7-12)14-4-3-5-15(14)24-22(18)30-20/h6-10H,3-5,23H2,1-2H3,(H,25,26,27).
What are the key properties of 6-amino-8-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
6-amino-8-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 1201903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).