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-phenylfuran-2-carboxamide

C27H28N4O4S — CID 5244454

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-phenylfuran-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-phenylfuran-2-carboxamide (PubChem CID 5244454) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 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-phenylfuran-2-carboxamide.

Molecular Properties

• Compound Name: 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-phenylfuran-2-carboxamide
• PubChem CID: 5244454
• Molecular Formula: C27H28N4O4S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.18
• IUPAC Name: 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-phenylfuran-2-carboxamide
• SMILES: CC1(C)Cc2c(c(N3CCOCC3)nc3sc(-c4ccc(C(=O)Nc5ccccc5)o4)c(N)c23)CO1
• InChI: InChI=1S/C27H28N4O4S/c1-27(2)14-17-18(15-34-27)24(31-10-12-33-13-11-31)30-26-21(17)22(28)23(36-26)19-8-9-20(35-19)25(32)29-16-6-4-3-5-7-16/h3-9H,10-15,28H2,1-2H3,(H,29,32)
• InChIKey: OIOZZWHWBXHSRA-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 102.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-phenylfuran-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-phenylfuran-2-carboxamide (CID 5244454) 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-phenylfuran-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-phenylfuran-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-phenylfuran-2-carboxamide is CC1(C)Cc2c(c(N3CCOCC3)nc3sc(-c4ccc(C(=O)Nc5ccccc5)o4)c(N)c23)CO1.

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-phenylfuran-2-carboxamide?

The InChIKey is OIOZZWHWBXHSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-27(2)14-17-18(15-34-27)24(31-10-12-33-13-11-31)30-26-21(17)22(28)23(36-26)19-8-9-20(35-19)25(32)29-16-6-4-3-5-7-16/h3-9H,10-15,28H2,1-2H3,(H,29,32).

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-phenylfuran-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-phenylfuran-2-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 5.08, 4 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-phenylfuran-2-carboxamide is sourced from PubChem (CID 5244454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).