N-(2-chloro-4-pyridinyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;3-(hydroxymethyl)-3,7-dimethyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide

C56H56ClF4N13O15S3 — CID 167647698

About N-(2-chloro-4-pyridinyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;3-(hydroxymethyl)-3,7-dimethyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide

N-(2-chloro-4-pyridinyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;3-(hydroxymethyl)-3,7-dimethyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide (PubChem CID 167647698) has the molecular formula C56H56ClF4N13O15S3 and a molecular weight of 1358.79 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;3-(hydroxymethyl)-3,7-dimethyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-pyridinyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;3-(hydroxymethyl)-3,7-dimethyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
• PubChem CID: 167647698
• Molecular Formula: C56H56ClF4N13O15S3
• Molecular Weight: 1358.79 g/mol
• Exact Mass: 1357.28
• IUPAC Name: N-(2-chloro-4-pyridinyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;3-(hydroxymethyl)-3,7-dimethyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
• SMILES: Cc1cc(CC2(C)COc3c(cn(C)c3C(=O)Nc3ccc(F)c(C#N)c3)S(=O)(=O)N2)no1.Cc1cc(CC2(C)COc3c(cn(C)c3C(=O)Nc3ccnc(Cl)c3)S(=O)(=O)N2)no1.Cn1cc2c(c1C(=O)Nc1cc(F)c(F)c(F)c1)OCC(C)(CO)NS2(=O)=O
• InChI: InChI=1S/C21H20FN5O5S.C19H20ClN5O5S.C16H16F3N3O5S/c1-12-6-15(25-32-12)8-21(2)11-31-19-17(33(29,30)26-21)10-27(3)18(19)20(28)24-14-4-5-16(22)13(7-14)9-23;1-11-6-13(23-30-11)8-19(2)10-29-17-14(31(27,28)24-19)9-25(3)16(17)18(26)22-12-4-5-21-15(20)7-12;1-16(6-23)7-27-14-11(28(25,26)21-16)5-22(2)13(14)15(24)20-8-3-9(17)12(19)10(18)4-8/h4-7,10,26H,8,11H2,1-3H3,(H,24,28);4-7,9,24H,8,10H2,1-3H3,(H,21,22,26);3-5,21,23H,6-7H2,1-2H3,(H,20,24)
• InChIKey: QCSDRJOPFYAWHB-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 377.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1358.79
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-pyridinyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;3-(hydroxymethyl)-3,7-dimethyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

The IUPAC name of N-(2-chloro-4-pyridinyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;3-(hydroxymethyl)-3,7-dimethyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide (CID 167647698) is N-(2-chloro-4-pyridinyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;3-(hydroxymethyl)-3,7-dimethyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide.

What is the SMILES notation for N-(2-chloro-4-pyridinyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;3-(hydroxymethyl)-3,7-dimethyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

The canonical SMILES for N-(2-chloro-4-pyridinyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;3-(hydroxymethyl)-3,7-dimethyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide is Cc1cc(CC2(C)COc3c(cn(C)c3C(=O)Nc3ccc(F)c(C#N)c3)S(=O)(=O)N2)no1.Cc1cc(CC2(C)COc3c(cn(C)c3C(=O)Nc3ccnc(Cl)c3)S(=O)(=O)N2)no1.Cn1cc2c(c1C(=O)Nc1cc(F)c(F)c(F)c1)OCC(C)(CO)NS2(=O)=O.

What is the InChIKey of N-(2-chloro-4-pyridinyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;3-(hydroxymethyl)-3,7-dimethyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

The InChIKey is QCSDRJOPFYAWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O5S.C19H20ClN5O5S.C16H16F3N3O5S/c1-12-6-15(25-32-12)8-21(2)11-31-19-17(33(29,30)26-21)10-27(3)18(19)20(28)24-14-4-5-16(22)13(7-14)9-23;1-11-6-13(23-30-11)8-19(2)10-29-17-14(31(27,28)24-19)9-25(3)16(17)18(26)22-12-4-5-21-15(20)7-12;1-16(6-23)7-27-14-11(28(25,26)21-16)5-22(2)13(14)15(24)20-8-3-9(17)12(19)10(18)4-8/h4-7,10,26H,8,11H2,1-3H3,(H,24,28);4-7,9,24H,8,10H2,1-3H3,(H,21,22,26);3-5,21,23H,6-7H2,1-2H3,(H,20,24).

What are the key properties of N-(2-chloro-4-pyridinyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;3-(hydroxymethyl)-3,7-dimethyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

N-(2-chloro-4-pyridinyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;3-(hydroxymethyl)-3,7-dimethyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide has a molecular weight of 1358.79 g/mol, XLogP of 5.67, 11 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-pyridinyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;3-(hydroxymethyl)-3,7-dimethyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide is sourced from PubChem (CID 167647698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).