N-[5-[(3Z)-2-butan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-6-methylpyridine-3-carboxamide;propane;uranium(2+)

C31H39FN4O3SU — CID 163391261

IUPACN-[5-[(3Z)-2-butan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-6-methylpyridine-3-carboxamide;propane;uranium(2+)
SMILESC/C=C\C=C(\OC)C(=CF)c1cc(C)ncc1C(=O)Nc1nnc(OCC(/C=C\[C-]=C\C)=C(C)CC)s1.C[CH-]C.[U+2]
InChIInChI=1S/C28H32FN4O3S.C3H7.U/c1-7-10-12-13-21(19(4)9-3)18-36-28-33-32-27(37-28)31-26(34)24-17-30-20(5)15-22(24)23(16-29)25(35-6)14-11-8-2;1-3-2;/h7-8,11-17H,9,18H2,1-6H3,(H,31,32,34);3H,1-2H3;/q2*-1;+2/b11-8-,13-12-,21-19?,23-16?,25-14+;;
InChIKeyDQHNIRMCCCXAIK-FCTKFSKTSA-N
MW804.77 g/mol
LogP8.18
Rot. Bonds12

About N-[5-[(3Z)-2-butan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-6-methylpyridine-3-carboxamide;propane;uranium(2+)

N-[5-[(3Z)-2-butan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-6-methylpyridine-3-carboxamide;propane;uranium(2+) (PubChem CID 163391261) has the molecular formula C31H39FN4O3SU and a molecular weight of 804.77 g/mol. Its IUPAC name is N-[5-[(3Z)-2-butan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-6-methylpyridine-3-carboxamide;propane;uranium(2+).

Molecular Properties

Compound NameN-[5-[(3Z)-2-butan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-6-methylpyridine-3-carboxamide;propane;uranium(2+)
PubChem CID163391261
Molecular FormulaC31H39FN4O3SU
Molecular Weight804.77 g/mol
Exact Mass804.32
IUPAC NameN-[5-[(3Z)-2-butan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-6-methylpyridine-3-carboxamide;propane;uranium(2+)
SMILESC/C=C\C=C(\OC)C(=CF)c1cc(C)ncc1C(=O)Nc1nnc(OCC(/C=C\[C-]=C\C)=C(C)CC)s1.C[CH-]C.[U+2]
InChIInChI=1S/C28H32FN4O3S.C3H7.U/c1-7-10-12-13-21(19(4)9-3)18-36-28-33-32-27(37-28)31-26(34)24-17-30-20(5)15-22(24)23(16-29)25(35-6)14-11-8-2;1-3-2;/h7-8,11-17H,9,18H2,1-6H3,(H,31,32,34);3H,1-2H3;/q2*-1;+2/b11-8-,13-12-,21-19?,23-16?,25-14+;;
InChIKeyDQHNIRMCCCXAIK-FCTKFSKTSA-N
XLogP8.18
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.77
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3Z)-2-butan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-6-methylpyridine-3-carboxamide;propane;uranium(2+)?
The IUPAC name of N-[5-[(3Z)-2-butan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-6-methylpyridine-3-carboxamide;propane;uranium(2+) (CID 163391261) is N-[5-[(3Z)-2-butan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-6-methylpyridine-3-carboxamide;propane;uranium(2+).
What is the SMILES notation for N-[5-[(3Z)-2-butan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-6-methylpyridine-3-carboxamide;propane;uranium(2+)?
The canonical SMILES for N-[5-[(3Z)-2-butan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-6-methylpyridine-3-carboxamide;propane;uranium(2+) is C/C=C\C=C(\OC)C(=CF)c1cc(C)ncc1C(=O)Nc1nnc(OCC(/C=C\[C-]=C\C)=C(C)CC)s1.C[CH-]C.[U+2].
What is the InChIKey of N-[5-[(3Z)-2-butan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-6-methylpyridine-3-carboxamide;propane;uranium(2+)?
The InChIKey is DQHNIRMCCCXAIK-FCTKFSKTSA-N. The full InChI is InChI=1S/C28H32FN4O3S.C3H7.U/c1-7-10-12-13-21(19(4)9-3)18-36-28-33-32-27(37-28)31-26(34)24-17-30-20(5)15-22(24)23(16-29)25(35-6)14-11-8-2;1-3-2;/h7-8,11-17H,9,18H2,1-6H3,(H,31,32,34);3H,1-2H3;/q2*-1;+2/b11-8-,13-12-,21-19?,23-16?,25-14+;;.
What are the key properties of N-[5-[(3Z)-2-butan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-6-methylpyridine-3-carboxamide;propane;uranium(2+)?
N-[5-[(3Z)-2-butan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-6-methylpyridine-3-carboxamide;propane;uranium(2+) has a molecular weight of 804.77 g/mol, XLogP of 8.18, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3Z)-2-butan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-[(3E,5Z)-1-fluoro-3-methoxyhepta-1,3,5-trien-2-yl]-6-methylpyridine-3-carboxamide;propane;uranium(2+) is sourced from PubChem (CID 163391261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).