2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[13-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide

C25H28N8O5S2 — CID 167139054

About 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[13-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide

2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[13-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide (PubChem CID 167139054) has the molecular formula C25H28N8O5S2 and a molecular weight of 584.68 g/mol. Its IUPAC name is 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[13-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[13-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
• PubChem CID: 167139054
• Molecular Formula: C25H28N8O5S2
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.16
• IUPAC Name: 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[13-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
• SMILES: C[C@@H]1CN(CC(=O)Nc2cnc3c(c2)[nH]c(=O)c2c3nn3cc(-c4cnn(CCS(C)(=O)=O)c4)sc23)C[C@@H](C)O1
• InChI: InChI=1S/C25H28N8O5S2/c1-14-9-31(10-15(2)38-14)13-20(34)28-17-6-18-22(26-8-17)23-21(24(35)29-18)25-33(30-23)12-19(39-25)16-7-27-32(11-16)4-5-40(3,36)37/h6-8,11-12,14-15H,4-5,9-10,13H2,1-3H3,(H,28,34)(H,29,35)/t14-,15-/m1/s1
• InChIKey: FQGOTBQCXYCNSP-HUUCEWRRSA-N
• XLogP: 1.74
• TPSA: 156.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[13-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?

The IUPAC name of 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[13-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide (CID 167139054) is 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[13-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide.

What is the SMILES notation for 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[13-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?

The canonical SMILES for 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[13-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide is C[C@@H]1CN(CC(=O)Nc2cnc3c(c2)[nH]c(=O)c2c3nn3cc(-c4cnn(CCS(C)(=O)=O)c4)sc23)C[C@@H](C)O1.

What is the InChIKey of 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[13-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?

The InChIKey is FQGOTBQCXYCNSP-HUUCEWRRSA-N. The full InChI is InChI=1S/C25H28N8O5S2/c1-14-9-31(10-15(2)38-14)13-20(34)28-17-6-18-22(26-8-17)23-21(24(35)29-18)25-33(30-23)12-19(39-25)16-7-27-32(11-16)4-5-40(3,36)37/h6-8,11-12,14-15H,4-5,9-10,13H2,1-3H3,(H,28,34)(H,29,35)/t14-,15-/m1/s1.

What are the key properties of 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[13-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?

2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[13-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide has a molecular weight of 584.68 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[13-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide is sourced from PubChem (CID 167139054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).