4-amino-N-(2,4-difluoroocta-3,5-dien-3-yl)-5-[1-[methyl-(2-methylhepta-2,6-dienylideneamino)amino]butan-2-yl]thiophene-2-carboxamide

C26H38F2N4OS — CID 123221629

IUPAC4-amino-N-(2,4-difluoroocta-3,5-dien-3-yl)-5-[1-[methyl-(2-methylhepta-2,6-dienylideneamino)amino]butan-2-yl]thiophene-2-carboxamide
SMILESC=CCCC=C(C)C=NN(C)CC(CC)c1sc(C(=O)NC(=C(F)C=CCC)C(C)F)cc1N
InChIInChI=1S/C26H38F2N4OS/c1-7-10-12-13-18(4)16-30-32(6)17-20(9-3)25-22(29)15-23(34-25)26(33)31-24(19(5)27)21(28)14-11-8-2/h7,11,13-16,19-20H,1,8-10,12,17,29H2,2-6H3,(H,31,33)
InChIKeyMZPIRBTVXMDVGT-UHFFFAOYSA-N
MW492.68 g/mol
LogP6.89
Rot. Bonds14

About 4-amino-N-(2,4-difluoroocta-3,5-dien-3-yl)-5-[1-[methyl-(2-methylhepta-2,6-dienylideneamino)amino]butan-2-yl]thiophene-2-carboxamide

4-amino-N-(2,4-difluoroocta-3,5-dien-3-yl)-5-[1-[methyl-(2-methylhepta-2,6-dienylideneamino)amino]butan-2-yl]thiophene-2-carboxamide (PubChem CID 123221629) has the molecular formula C26H38F2N4OS and a molecular weight of 492.68 g/mol. Its IUPAC name is 4-amino-N-(2,4-difluoroocta-3,5-dien-3-yl)-5-[1-[methyl-(2-methylhepta-2,6-dienylideneamino)amino]butan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-(2,4-difluoroocta-3,5-dien-3-yl)-5-[1-[methyl-(2-methylhepta-2,6-dienylideneamino)amino]butan-2-yl]thiophene-2-carboxamide
PubChem CID123221629
Molecular FormulaC26H38F2N4OS
Molecular Weight492.68 g/mol
Exact Mass492.27
IUPAC Name4-amino-N-(2,4-difluoroocta-3,5-dien-3-yl)-5-[1-[methyl-(2-methylhepta-2,6-dienylideneamino)amino]butan-2-yl]thiophene-2-carboxamide
SMILESC=CCCC=C(C)C=NN(C)CC(CC)c1sc(C(=O)NC(=C(F)C=CCC)C(C)F)cc1N
InChIInChI=1S/C26H38F2N4OS/c1-7-10-12-13-18(4)16-30-32(6)17-20(9-3)25-22(29)15-23(34-25)26(33)31-24(19(5)27)21(28)14-11-8-2/h7,11,13-16,19-20H,1,8-10,12,17,29H2,2-6H3,(H,31,33)
InChIKeyMZPIRBTVXMDVGT-UHFFFAOYSA-N
XLogP6.89
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.68
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-[1-[(1,1-difluoropropan-2-ylideneamino)-methylamino]ethenyl]-N-(4-fluorohept-5-en-2-yl)thiophene-2-carboxamide
CID 123197724

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2,4-difluoroocta-3,5-dien-3-yl)-5-[1-[methyl-(2-methylhepta-2,6-dienylideneamino)amino]butan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 4-amino-N-(2,4-difluoroocta-3,5-dien-3-yl)-5-[1-[methyl-(2-methylhepta-2,6-dienylideneamino)amino]butan-2-yl]thiophene-2-carboxamide (CID 123221629) is 4-amino-N-(2,4-difluoroocta-3,5-dien-3-yl)-5-[1-[methyl-(2-methylhepta-2,6-dienylideneamino)amino]butan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-amino-N-(2,4-difluoroocta-3,5-dien-3-yl)-5-[1-[methyl-(2-methylhepta-2,6-dienylideneamino)amino]butan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-amino-N-(2,4-difluoroocta-3,5-dien-3-yl)-5-[1-[methyl-(2-methylhepta-2,6-dienylideneamino)amino]butan-2-yl]thiophene-2-carboxamide is C=CCCC=C(C)C=NN(C)CC(CC)c1sc(C(=O)NC(=C(F)C=CCC)C(C)F)cc1N.
What is the InChIKey of 4-amino-N-(2,4-difluoroocta-3,5-dien-3-yl)-5-[1-[methyl-(2-methylhepta-2,6-dienylideneamino)amino]butan-2-yl]thiophene-2-carboxamide?
The InChIKey is MZPIRBTVXMDVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2N4OS/c1-7-10-12-13-18(4)16-30-32(6)17-20(9-3)25-22(29)15-23(34-25)26(33)31-24(19(5)27)21(28)14-11-8-2/h7,11,13-16,19-20H,1,8-10,12,17,29H2,2-6H3,(H,31,33).
What are the key properties of 4-amino-N-(2,4-difluoroocta-3,5-dien-3-yl)-5-[1-[methyl-(2-methylhepta-2,6-dienylideneamino)amino]butan-2-yl]thiophene-2-carboxamide?
4-amino-N-(2,4-difluoroocta-3,5-dien-3-yl)-5-[1-[methyl-(2-methylhepta-2,6-dienylideneamino)amino]butan-2-yl]thiophene-2-carboxamide has a molecular weight of 492.68 g/mol, XLogP of 6.89, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2,4-difluoroocta-3,5-dien-3-yl)-5-[1-[methyl-(2-methylhepta-2,6-dienylideneamino)amino]butan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 123221629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).