5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-N-methylfuran-2-carboxamide

C22H26N4O4S — CID 1096252

IUPAC5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-N-methylfuran-2-carboxamide
SMILESCNC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)o1
InChIInChI=1S/C22H26N4O4S/c1-22(2)10-12-13(11-29-22)19(26-6-8-28-9-7-26)25-21-16(12)17(23)18(31-21)14-4-5-15(30-14)20(27)24-3/h4-5H,6-11,23H2,1-3H3,(H,24,27)
InChIKeyVWCUKXQTSOQORL-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.19
Rot. Bonds3

About 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-N-methylfuran-2-carboxamide

5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-N-methylfuran-2-carboxamide (PubChem CID 1096252) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-N-methylfuran-2-carboxamide.

Molecular Properties

Compound Name5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-N-methylfuran-2-carboxamide
PubChem CID1096252
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-N-methylfuran-2-carboxamide
SMILESCNC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)o1
InChIInChI=1S/C22H26N4O4S/c1-22(2)10-12-13(11-29-22)19(26-6-8-28-9-7-26)25-21-16(12)17(23)18(31-21)14-4-5-15(30-14)20(27)24-3/h4-5H,6-11,23H2,1-3H3,(H,24,27)
InChIKeyVWCUKXQTSOQORL-UHFFFAOYSA-N
XLogP3.19
TPSA102.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-N-methylfuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-N-methylfuran-2-carboxamide?
The IUPAC name of 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-N-methylfuran-2-carboxamide (CID 1096252) is 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-N-methylfuran-2-carboxamide.
What is the SMILES notation for 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-N-methylfuran-2-carboxamide?
The canonical SMILES for 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-N-methylfuran-2-carboxamide is CNC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)o1.
What is the InChIKey of 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-N-methylfuran-2-carboxamide?
The InChIKey is VWCUKXQTSOQORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-22(2)10-12-13(11-29-22)19(26-6-8-28-9-7-26)25-21-16(12)17(23)18(31-21)14-4-5-15(30-14)20(27)24-3/h4-5H,6-11,23H2,1-3H3,(H,24,27).
What are the key properties of 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-N-methylfuran-2-carboxamide?
5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-N-methylfuran-2-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-N-methylfuran-2-carboxamide is sourced from PubChem (CID 1096252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).