cesium;carbanide;4-(2,6-dimethoxyphenyl)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane

C26H32CsN5O7S — CID 172588859

About cesium;carbanide;4-(2,6-dimethoxyphenyl)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane

cesium;carbanide;4-(2,6-dimethoxyphenyl)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane (PubChem CID 172588859) has the molecular formula C26H32CsN5O7S and a molecular weight of 691.54 g/mol. Its IUPAC name is cesium;carbanide;4-(2,6-dimethoxyphenyl)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane.

Molecular Properties

• Compound Name: cesium;carbanide;4-(2,6-dimethoxyphenyl)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane
• PubChem CID: 172588859
• Molecular Formula: C26H32CsN5O7S
• Molecular Weight: 691.54 g/mol
• Exact Mass: 691.11
• IUPAC Name: cesium;carbanide;4-(2,6-dimethoxyphenyl)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane
• SMILES: CC.COc1cccc(OC)c1-c1cc(C(=O)Nc2nnc(-n3nccc3C)s2)oc(=O)c1O[C@@H](C)CO.[CH3-].[Cs+]
• InChI: InChI=1S/C23H23N5O7S.C2H6.CH3.Cs/c1-12-8-9-24-28(12)23-27-26-22(36-23)25-20(30)17-10-14(19(21(31)35-17)34-13(2)11-29)18-15(32-3)6-5-7-16(18)33-4;1-2;;/h5-10,13,29H,11H2,1-4H3,(H,25,26,30);1-2H3;1H3;/q;;-1;+1/t13-;;;/m0.../s1
• InChIKey: LZPLZMUMTOMZJC-JEZXJMRTSA-N
• XLogP: 1.16
• TPSA: 150.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.54
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cesium;carbanide;4-(2,6-dimethoxyphenyl)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane?

The IUPAC name of cesium;carbanide;4-(2,6-dimethoxyphenyl)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane (CID 172588859) is cesium;carbanide;4-(2,6-dimethoxyphenyl)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane.

What is the SMILES notation for cesium;carbanide;4-(2,6-dimethoxyphenyl)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane?

The canonical SMILES for cesium;carbanide;4-(2,6-dimethoxyphenyl)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane is CC.COc1cccc(OC)c1-c1cc(C(=O)Nc2nnc(-n3nccc3C)s2)oc(=O)c1O[C@@H](C)CO.[CH3-].[Cs+].

What is the InChIKey of cesium;carbanide;4-(2,6-dimethoxyphenyl)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane?

The InChIKey is LZPLZMUMTOMZJC-JEZXJMRTSA-N. The full InChI is InChI=1S/C23H23N5O7S.C2H6.CH3.Cs/c1-12-8-9-24-28(12)23-27-26-22(36-23)25-20(30)17-10-14(19(21(31)35-17)34-13(2)11-29)18-15(32-3)6-5-7-16(18)33-4;1-2;;/h5-10,13,29H,11H2,1-4H3,(H,25,26,30);1-2H3;1H3;/q;;-1;+1/t13-;;;/m0.../s1.

What are the key properties of cesium;carbanide;4-(2,6-dimethoxyphenyl)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane?

cesium;carbanide;4-(2,6-dimethoxyphenyl)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane has a molecular weight of 691.54 g/mol, XLogP of 1.16, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cesium;carbanide;4-(2,6-dimethoxyphenyl)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane is sourced from PubChem (CID 172588859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).