4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-N-[5-[(3Z,5E)-5-(1-methoxyethyl)-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide

C30H37FN4O4S — CID 163391088

IUPAC4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-N-[5-[(3Z,5E)-5-(1-methoxyethyl)-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
SMILESC/C=C\C=C(\OC)C(=CF)c1cc(C)ncc1C(=O)Nc1nnc(OCC(/C=C\C(=C/C)C(C)OC)=C(C)C)s1
InChIInChI=1S/C30H37FN4O4S/c1-9-11-12-27(38-8)25(16-31)24-15-20(5)32-17-26(24)28(36)33-29-34-35-30(40-29)39-18-23(19(3)4)14-13-22(10-2)21(6)37-7/h9-17,21H,18H2,1-8H3,(H,33,34,36)/b11-9-,14-13-,22-10+,25-16?,27-12+
InChIKeyMGCQOQVOENKDGA-DBNADOAHSA-N
MW568.72 g/mol
LogP7.16
Rot. Bonds13

About 4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-N-[5-[(3Z,5E)-5-(1-methoxyethyl)-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide

4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-N-[5-[(3Z,5E)-5-(1-methoxyethyl)-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 163391088) has the molecular formula C30H37FN4O4S and a molecular weight of 568.72 g/mol. Its IUPAC name is 4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-N-[5-[(3Z,5E)-5-(1-methoxyethyl)-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-N-[5-[(3Z,5E)-5-(1-methoxyethyl)-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
PubChem CID163391088
Molecular FormulaC30H37FN4O4S
Molecular Weight568.72 g/mol
Exact Mass568.25
IUPAC Name4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-N-[5-[(3Z,5E)-5-(1-methoxyethyl)-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
SMILESC/C=C\C=C(\OC)C(=CF)c1cc(C)ncc1C(=O)Nc1nnc(OCC(/C=C\C(=C/C)C(C)OC)=C(C)C)s1
InChIInChI=1S/C30H37FN4O4S/c1-9-11-12-27(38-8)25(16-31)24-15-20(5)32-17-26(24)28(36)33-29-34-35-30(40-29)39-18-23(19(3)4)14-13-22(10-2)21(6)37-7/h9-17,21H,18H2,1-8H3,(H,33,34,36)/b11-9-,14-13-,22-10+,25-16?,27-12+
InChIKeyMGCQOQVOENKDGA-DBNADOAHSA-N
XLogP7.16
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-N-[5-[(3Z,5E)-5-(1-methoxyethyl)-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-N-[5-[(3Z,5E)-5-(1-methoxyethyl)-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 163391088) is 4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-N-[5-[(3Z,5E)-5-(1-methoxyethyl)-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-N-[5-[(3Z,5E)-5-(1-methoxyethyl)-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-N-[5-[(3Z,5E)-5-(1-methoxyethyl)-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide is C/C=C\C=C(\OC)C(=CF)c1cc(C)ncc1C(=O)Nc1nnc(OCC(/C=C\C(=C/C)C(C)OC)=C(C)C)s1.
What is the InChIKey of 4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-N-[5-[(3Z,5E)-5-(1-methoxyethyl)-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is MGCQOQVOENKDGA-DBNADOAHSA-N. The full InChI is InChI=1S/C30H37FN4O4S/c1-9-11-12-27(38-8)25(16-31)24-15-20(5)32-17-26(24)28(36)33-29-34-35-30(40-29)39-18-23(19(3)4)14-13-22(10-2)21(6)37-7/h9-17,21H,18H2,1-8H3,(H,33,34,36)/b11-9-,14-13-,22-10+,25-16?,27-12+.
What are the key properties of 4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-N-[5-[(3Z,5E)-5-(1-methoxyethyl)-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?
4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-N-[5-[(3Z,5E)-5-(1-methoxyethyl)-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 568.72 g/mol, XLogP of 7.16, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-N-[5-[(3Z,5E)-5-(1-methoxyethyl)-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 163391088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).