(Z)-2-amino-3-[amino-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide

C₂₄H₂₆F₄N₈O₃S — CID 146527553

About (Z)-2-amino-3-[amino-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide

(Z)-2-amino-3-[amino-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 146527553) has the molecular formula C₂₄H₂₆F₄N₈O₃S and a molecular weight of 582.58 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[amino-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide
• PubChem CID: 146527553
• Molecular Formula: C₂₄H₂₆F₄N₈O₃S
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.18
• IUPAC Name: (Z)-2-amino-3-[amino-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide
• SMILES: N/C(=C\N(N)CC(F)CCc1nnc(NC(=O)Cc2cccc(OC(F)(F)F)c2)s1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H26F4N8O3S/c25-16(13-36(30)14-19(29)22(38)32-12-17-5-1-2-9-31-17)7-8-21-34-35-23(40-21)33-20(37)11-15-4-3-6-18(10-15)39-24(26,27)28/h1-6,9-10,14,16H,7-8,11-13,29-30H2,(H,32,38)(H,33,35,37)/b19-14-
• InChIKey: DHIMKVOJJSNZTP-RGEXLXHISA-N
• XLogP: 2.58
• TPSA: 161.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[amino-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide?

The IUPAC name of (Z)-2-amino-3-[amino-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 146527553) is (Z)-2-amino-3-[amino-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide.

What is the SMILES notation for (Z)-2-amino-3-[amino-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide?

The canonical SMILES for (Z)-2-amino-3-[amino-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide is N/C(=C\N(N)CC(F)CCc1nnc(NC(=O)Cc2cccc(OC(F)(F)F)c2)s1)C(=O)NCc1ccccn1.

What is the InChIKey of (Z)-2-amino-3-[amino-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide?

The InChIKey is DHIMKVOJJSNZTP-RGEXLXHISA-N. The full InChI is InChI=1S/C24H26F4N8O3S/c25-16(13-36(30)14-19(29)22(38)32-12-17-5-1-2-9-31-17)7-8-21-34-35-23(40-21)33-20(37)11-15-4-3-6-18(10-15)39-24(26,27)28/h1-6,9-10,14,16H,7-8,11-13,29-30H2,(H,32,38)(H,33,35,37)/b19-14-.

What are the key properties of (Z)-2-amino-3-[amino-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide?

(Z)-2-amino-3-[amino-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 582.58 g/mol, XLogP of 2.58, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[amino-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 146527553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146527553 — identifiers, structure, computed properties (public domain)

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