4-[[(2S)-2-(2,2-difluoroethoxy)cyclobutyl]methylideneamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide

C20H20F2N6O5S — CID 171819044

About 4-[[(2S)-2-(2,2-difluoroethoxy)cyclobutyl]methylideneamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide

4-[[(2S)-2-(2,2-difluoroethoxy)cyclobutyl]methylideneamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide (PubChem CID 171819044) has the molecular formula C20H20F2N6O5S and a molecular weight of 494.48 g/mol. Its IUPAC name is 4-[[(2S)-2-(2,2-difluoroethoxy)cyclobutyl]methylideneamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2S)-2-(2,2-difluoroethoxy)cyclobutyl]methylideneamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide
• PubChem CID: 171819044
• Molecular Formula: C20H20F2N6O5S
• Molecular Weight: 494.48 g/mol
• Exact Mass: 494.12
• IUPAC Name: 4-[[(2S)-2-(2,2-difluoroethoxy)cyclobutyl]methylideneamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide
• SMILES: COc1c(/N=C/C2CC[C@@H]2OCC(F)F)cc(C(=O)Nc2nnc(-n3nccc3C)s2)oc1=O
• InChI: InChI=1S/C20H20F2N6O5S/c1-10-5-6-24-28(10)20-27-26-19(34-20)25-17(29)14-7-12(16(31-2)18(30)33-14)23-8-11-3-4-13(11)32-9-15(21)22/h5-8,11,13,15H,3-4,9H2,1-2H3,(H,25,26,29)/b23-8+/t11?,13-/m0/s1
• InChIKey: RPBVZUYHCGSRAD-UYACWGQJSA-N
• XLogP: 3.01
• TPSA: 133.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.48
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(2,2-difluoroethoxy)cyclobutyl]methylideneamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?

The IUPAC name of 4-[[(2S)-2-(2,2-difluoroethoxy)cyclobutyl]methylideneamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide (CID 171819044) is 4-[[(2S)-2-(2,2-difluoroethoxy)cyclobutyl]methylideneamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide.

What is the SMILES notation for 4-[[(2S)-2-(2,2-difluoroethoxy)cyclobutyl]methylideneamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?

The canonical SMILES for 4-[[(2S)-2-(2,2-difluoroethoxy)cyclobutyl]methylideneamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide is COc1c(/N=C/C2CC[C@@H]2OCC(F)F)cc(C(=O)Nc2nnc(-n3nccc3C)s2)oc1=O.

What is the InChIKey of 4-[[(2S)-2-(2,2-difluoroethoxy)cyclobutyl]methylideneamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?

The InChIKey is RPBVZUYHCGSRAD-UYACWGQJSA-N. The full InChI is InChI=1S/C20H20F2N6O5S/c1-10-5-6-24-28(10)20-27-26-19(34-20)25-17(29)14-7-12(16(31-2)18(30)33-14)23-8-11-3-4-13(11)32-9-15(21)22/h5-8,11,13,15H,3-4,9H2,1-2H3,(H,25,26,29)/b23-8+/t11?,13-/m0/s1.

What are the key properties of 4-[[(2S)-2-(2,2-difluoroethoxy)cyclobutyl]methylideneamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?

4-[[(2S)-2-(2,2-difluoroethoxy)cyclobutyl]methylideneamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide has a molecular weight of 494.48 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-(2,2-difluoroethoxy)cyclobutyl]methylideneamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171819044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).