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

C30H33FN4O5S — CID 167102725

IUPACN-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(oxetan-3-yloxy)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide
SMILESC/C=C(\C=C/C(COc1nnc(NC(=O)c2cnc(C)cc2-c2c(F)cccc2OC)s1)=C(/C)CC)OC1COC1
InChIInChI=1S/C30H33FN4O5S/c1-6-18(3)20(11-12-21(7-2)40-22-16-38-17-22)15-39-30-35-34-29(41-30)33-28(36)24-14-32-19(4)13-23(24)27-25(31)9-8-10-26(27)37-5/h7-14,22H,6,15-17H2,1-5H3,(H,33,34,36)/b12-11-,20-18+,21-7+
InChIKeyGQKMREALKXOMOZ-TZJBAWCGSA-N
MW580.68 g/mol
LogP6.29
Rot. Bonds12

About N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(oxetan-3-yloxy)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-(oxetan-3-yloxy)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide (PubChem CID 167102725) has the molecular formula C30H33FN4O5S and a molecular weight of 580.68 g/mol. Its IUPAC name is N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(oxetan-3-yloxy)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(oxetan-3-yloxy)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide
PubChem CID167102725
Molecular FormulaC30H33FN4O5S
Molecular Weight580.68 g/mol
Exact Mass580.22
IUPAC NameN-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(oxetan-3-yloxy)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide
SMILESC/C=C(\C=C/C(COc1nnc(NC(=O)c2cnc(C)cc2-c2c(F)cccc2OC)s1)=C(/C)CC)OC1COC1
InChIInChI=1S/C30H33FN4O5S/c1-6-18(3)20(11-12-21(7-2)40-22-16-38-17-22)15-39-30-35-34-29(41-30)33-28(36)24-14-32-19(4)13-23(24)27-25(31)9-8-10-26(27)37-5/h7-14,22H,6,15-17H2,1-5H3,(H,33,34,36)/b12-11-,20-18+,21-7+
InChIKeyGQKMREALKXOMOZ-TZJBAWCGSA-N
XLogP6.29
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(oxetan-3-yloxy)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-(oxetan-3-yloxy)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide (CID 167102725) is N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(oxetan-3-yloxy)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-(oxetan-3-yloxy)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-(oxetan-3-yloxy)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)OC1COC1.
What is the InChIKey of N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(oxetan-3-yloxy)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide?
The InChIKey is GQKMREALKXOMOZ-TZJBAWCGSA-N. The full InChI is InChI=1S/C30H33FN4O5S/c1-6-18(3)20(11-12-21(7-2)40-22-16-38-17-22)15-39-30-35-34-29(41-30)33-28(36)24-14-32-19(4)13-23(24)27-25(31)9-8-10-26(27)37-5/h7-14,22H,6,15-17H2,1-5H3,(H,33,34,36)/b12-11-,20-18+,21-7+.
What are the key properties of N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(oxetan-3-yloxy)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-(oxetan-3-yloxy)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide has a molecular weight of 580.68 g/mol, XLogP of 6.29, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(oxetan-3-yloxy)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 167102725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).