N-[5-[(Z)-[(Z)-1,3-diaminoprop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-[(1S)-2-oxocyclohexyl]oxypyran-2-carboxamide

C₂₅H₂₆N₆O₇S — CID 172588566

About N-[5-[(Z)-[(Z)-1,3-diaminoprop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-[(1S)-2-oxocyclohexyl]oxypyran-2-carboxamide

N-[5-[(Z)-[(Z)-1,3-diaminoprop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-[(1S)-2-oxocyclohexyl]oxypyran-2-carboxamide (PubChem CID 172588566) has the molecular formula C₂₅H₂₆N₆O₇S and a molecular weight of 554.59 g/mol. Its IUPAC name is N-[5-[(Z)-[(Z)-1,3-diaminoprop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-[(1S)-2-oxocyclohexyl]oxypyran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(Z)-[(Z)-1,3-diaminoprop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-[(1S)-2-oxocyclohexyl]oxypyran-2-carboxamide
• PubChem CID: 172588566
• Molecular Formula: C₂₅H₂₆N₆O₇S
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.16
• IUPAC Name: N-[5-[(Z)-[(Z)-1,3-diaminoprop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-[(1S)-2-oxocyclohexyl]oxypyran-2-carboxamide
• SMILES: COc1cccc(OC)c1-c1cc(C(=O)Nc2nnc(/N=C(N)/C=C\N)s2)oc(=O)c1O[C@H]1CCCCC1=O
• InChI: InChI=1S/C25H26N6O7S/c1-35-16-8-5-9-17(36-2)20(16)13-12-18(38-23(34)21(13)37-15-7-4-3-6-14(15)32)22(33)29-25-31-30-24(39-25)28-19(27)10-11-26/h5,8-12,15H,3-4,6-7,26H2,1-2H3,(H2,27,28,30)(H,29,31,33)/b11-10-/t15-/m0/s1
• InChIKey: RWTUVYYFWLTJIJ-WOLCWHLNSA-N
• XLogP: 2.78
• TPSA: 194.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(Z)-[(Z)-1,3-diaminoprop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-[(1S)-2-oxocyclohexyl]oxypyran-2-carboxamide?

The IUPAC name of N-[5-[(Z)-[(Z)-1,3-diaminoprop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-[(1S)-2-oxocyclohexyl]oxypyran-2-carboxamide (CID 172588566) is N-[5-[(Z)-[(Z)-1,3-diaminoprop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-[(1S)-2-oxocyclohexyl]oxypyran-2-carboxamide.

What is the SMILES notation for N-[5-[(Z)-[(Z)-1,3-diaminoprop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-[(1S)-2-oxocyclohexyl]oxypyran-2-carboxamide?

The canonical SMILES for N-[5-[(Z)-[(Z)-1,3-diaminoprop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-[(1S)-2-oxocyclohexyl]oxypyran-2-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)Nc2nnc(/N=C(N)/C=C\N)s2)oc(=O)c1O[C@H]1CCCCC1=O.

What is the InChIKey of N-[5-[(Z)-[(Z)-1,3-diaminoprop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-[(1S)-2-oxocyclohexyl]oxypyran-2-carboxamide?

The InChIKey is RWTUVYYFWLTJIJ-WOLCWHLNSA-N. The full InChI is InChI=1S/C25H26N6O7S/c1-35-16-8-5-9-17(36-2)20(16)13-12-18(38-23(34)21(13)37-15-7-4-3-6-14(15)32)22(33)29-25-31-30-24(39-25)28-19(27)10-11-26/h5,8-12,15H,3-4,6-7,26H2,1-2H3,(H2,27,28,30)(H,29,31,33)/b11-10-/t15-/m0/s1.

What are the key properties of N-[5-[(Z)-[(Z)-1,3-diaminoprop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-[(1S)-2-oxocyclohexyl]oxypyran-2-carboxamide?

N-[5-[(Z)-[(Z)-1,3-diaminoprop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-[(1S)-2-oxocyclohexyl]oxypyran-2-carboxamide has a molecular weight of 554.59 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(Z)-[(Z)-1,3-diaminoprop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-[(1S)-2-oxocyclohexyl]oxypyran-2-carboxamide is sourced from PubChem (CID 172588566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172588566 — identifiers, structure, computed properties (public domain)

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