(E,2E)-4-amino-2-(aminomethylidene)-N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(2-hydroxypropan-2-yl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-fluoro-6-methoxyphenyl)but-3-enamide

C28H36FN5O4S — CID 167102600

IUPAC(E,2E)-4-amino-2-(aminomethylidene)-N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(2-hydroxypropan-2-yl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-fluoro-6-methoxyphenyl)but-3-enamide
SMILESC/C=C(\C=C/C(COc1nnc(NC(=O)C(=C/N)/C(=C\N)c2c(F)cccc2OC)s1)=C(/C)CC)C(C)(C)O
InChIInChI=1S/C28H36FN5O4S/c1-7-17(3)18(12-13-19(8-2)28(4,5)36)16-38-27-34-33-26(39-27)32-25(35)21(15-31)20(14-30)24-22(29)10-9-11-23(24)37-6/h8-15,36H,7,16,30-31H2,1-6H3,(H,32,33,35)/b13-12-,18-17+,19-8+,20-14+,21-15+
InChIKeyIJFXJKYVRQVDKW-UCTBYBNQSA-N
MW557.69 g/mol
LogP4.85
Rot. Bonds12

About (E,2E)-4-amino-2-(aminomethylidene)-N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(2-hydroxypropan-2-yl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-fluoro-6-methoxyphenyl)but-3-enamide

(E,2E)-4-amino-2-(aminomethylidene)-N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(2-hydroxypropan-2-yl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-fluoro-6-methoxyphenyl)but-3-enamide (PubChem CID 167102600) has the molecular formula C28H36FN5O4S and a molecular weight of 557.69 g/mol. Its IUPAC name is (E,2E)-4-amino-2-(aminomethylidene)-N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(2-hydroxypropan-2-yl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-fluoro-6-methoxyphenyl)but-3-enamide.

Molecular Properties

Compound Name(E,2E)-4-amino-2-(aminomethylidene)-N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(2-hydroxypropan-2-yl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-fluoro-6-methoxyphenyl)but-3-enamide
PubChem CID167102600
Molecular FormulaC28H36FN5O4S
Molecular Weight557.69 g/mol
Exact Mass557.25
IUPAC Name(E,2E)-4-amino-2-(aminomethylidene)-N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(2-hydroxypropan-2-yl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-fluoro-6-methoxyphenyl)but-3-enamide
SMILESC/C=C(\C=C/C(COc1nnc(NC(=O)C(=C/N)/C(=C\N)c2c(F)cccc2OC)s1)=C(/C)CC)C(C)(C)O
InChIInChI=1S/C28H36FN5O4S/c1-7-17(3)18(12-13-19(8-2)28(4,5)36)16-38-27-34-33-26(39-27)32-25(35)21(15-31)20(14-30)24-22(29)10-9-11-23(24)37-6/h8-15,36H,7,16,30-31H2,1-6H3,(H,32,33,35)/b13-12-,18-17+,19-8+,20-14+,21-15+
InChIKeyIJFXJKYVRQVDKW-UCTBYBNQSA-N
XLogP4.85
TPSA145.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E,2E)-4-amino-2-(aminomethylidene)-N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(2-hydroxypropan-2-yl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-fluoro-6-methoxyphenyl)but-3-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,2E)-4-amino-2-(aminomethylidene)-N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(2-hydroxypropan-2-yl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-fluoro-6-methoxyphenyl)but-3-enamide?
The IUPAC name of (E,2E)-4-amino-2-(aminomethylidene)-N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(2-hydroxypropan-2-yl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-fluoro-6-methoxyphenyl)but-3-enamide (CID 167102600) is (E,2E)-4-amino-2-(aminomethylidene)-N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(2-hydroxypropan-2-yl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-fluoro-6-methoxyphenyl)but-3-enamide.
What is the SMILES notation for (E,2E)-4-amino-2-(aminomethylidene)-N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(2-hydroxypropan-2-yl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-fluoro-6-methoxyphenyl)but-3-enamide?
The canonical SMILES for (E,2E)-4-amino-2-(aminomethylidene)-N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(2-hydroxypropan-2-yl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-fluoro-6-methoxyphenyl)but-3-enamide is C/C=C(\C=C/C(COc1nnc(NC(=O)C(=C/N)/C(=C\N)c2c(F)cccc2OC)s1)=C(/C)CC)C(C)(C)O.
What is the InChIKey of (E,2E)-4-amino-2-(aminomethylidene)-N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(2-hydroxypropan-2-yl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-fluoro-6-methoxyphenyl)but-3-enamide?
The InChIKey is IJFXJKYVRQVDKW-UCTBYBNQSA-N. The full InChI is InChI=1S/C28H36FN5O4S/c1-7-17(3)18(12-13-19(8-2)28(4,5)36)16-38-27-34-33-26(39-27)32-25(35)21(15-31)20(14-30)24-22(29)10-9-11-23(24)37-6/h8-15,36H,7,16,30-31H2,1-6H3,(H,32,33,35)/b13-12-,18-17+,19-8+,20-14+,21-15+.
What are the key properties of (E,2E)-4-amino-2-(aminomethylidene)-N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(2-hydroxypropan-2-yl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-fluoro-6-methoxyphenyl)but-3-enamide?
(E,2E)-4-amino-2-(aminomethylidene)-N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(2-hydroxypropan-2-yl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-fluoro-6-methoxyphenyl)but-3-enamide has a molecular weight of 557.69 g/mol, XLogP of 4.85, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-4-amino-2-(aminomethylidene)-N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(2-hydroxypropan-2-yl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-fluoro-6-methoxyphenyl)but-3-enamide is sourced from PubChem (CID 167102600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).