N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(1-hydroxyethyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide

C29H33FN4O4S — CID 163390853

About N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(1-hydroxyethyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide

N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(1-hydroxyethyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide (PubChem CID 163390853) has the molecular formula C29H33FN4O4S and a molecular weight of 552.67 g/mol. Its IUPAC name is N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(1-hydroxyethyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(1-hydroxyethyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide
• PubChem CID: 163390853
• Molecular Formula: C29H33FN4O4S
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.22
• IUPAC Name: N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(1-hydroxyethyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide
• SMILES: C/C=C(\C=C/C(COc1nnc(NC(=O)c2cnc(C)cc2-c2c(F)cccc2OC)s1)=C(/C)CC)C(C)O
• InChI: InChI=1S/C29H33FN4O4S/c1-7-17(3)21(13-12-20(8-2)19(5)35)16-38-29-34-33-28(39-29)32-27(36)23-15-31-18(4)14-22(23)26-24(30)10-9-11-25(26)37-6/h8-15,19,35H,7,16H2,1-6H3,(H,32,33,36)/b13-12-,20-8+,21-17+
• InChIKey: YQBJQLYKHBAEMG-LBJFFHGJSA-N
• XLogP: 6.30
• TPSA: 106.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(1-hydroxyethyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide?

The IUPAC name of N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(1-hydroxyethyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide (CID 163390853) is N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(1-hydroxyethyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide.

What is the SMILES notation for N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(1-hydroxyethyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide?

The canonical SMILES for N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(1-hydroxyethyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide is C/C=C(\C=C/C(COc1nnc(NC(=O)c2cnc(C)cc2-c2c(F)cccc2OC)s1)=C(/C)CC)C(C)O.

What is the InChIKey of N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(1-hydroxyethyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide?

The InChIKey is YQBJQLYKHBAEMG-LBJFFHGJSA-N. The full InChI is InChI=1S/C29H33FN4O4S/c1-7-17(3)21(13-12-20(8-2)19(5)35)16-38-29-34-33-28(39-29)32-27(36)23-15-31-18(4)14-22(23)26-24(30)10-9-11-25(26)37-6/h8-15,19,35H,7,16H2,1-6H3,(H,32,33,36)/b13-12-,20-8+,21-17+.

What are the key properties of N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(1-hydroxyethyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide?

N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(1-hydroxyethyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide has a molecular weight of 552.67 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(1-hydroxyethyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 163390853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).