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

C24H27F3N8O3S — CID 146527348

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

(Z)-2-amino-3-[amino-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-[[3-(trifluoromethoxy)phenyl]methyl]prop-2-enamide (PubChem CID 146527348) has the molecular formula C24H27F3N8O3S and a molecular weight of 564.59 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-[[3-(trifluoromethoxy)phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[amino-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-[[3-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
• PubChem CID: 146527348
• Molecular Formula: C24H27F3N8O3S
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.19
• IUPAC Name: (Z)-2-amino-3-[amino-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-[[3-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
• SMILES: N/C(=C\N(N)CCCCc1nnc(NC(=O)Cc2ccccn2)s1)C(=O)NCc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C24H27F3N8O3S/c25-24(26,27)38-18-8-5-6-16(12-18)14-31-22(37)19(28)15-35(29)11-4-2-9-21-33-34-23(39-21)32-20(36)13-17-7-1-3-10-30-17/h1,3,5-8,10,12,15H,2,4,9,11,13-14,28-29H2,(H,31,37)(H,32,34,36)/b19-15-
• InChIKey: KURNJBAIEDYHRO-CYVLTUHYSA-N
• XLogP: 2.63
• TPSA: 161.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-[[3-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?

The IUPAC name of (Z)-2-amino-3-[amino-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-[[3-(trifluoromethoxy)phenyl]methyl]prop-2-enamide (CID 146527348) is (Z)-2-amino-3-[amino-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-[[3-(trifluoromethoxy)phenyl]methyl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-amino-3-[amino-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-[[3-(trifluoromethoxy)phenyl]methyl]prop-2-enamide is N/C(=C\N(N)CCCCc1nnc(NC(=O)Cc2ccccn2)s1)C(=O)NCc1cccc(OC(F)(F)F)c1.

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

The InChIKey is KURNJBAIEDYHRO-CYVLTUHYSA-N. The full InChI is InChI=1S/C24H27F3N8O3S/c25-24(26,27)38-18-8-5-6-16(12-18)14-31-22(37)19(28)15-35(29)11-4-2-9-21-33-34-23(39-21)32-20(36)13-17-7-1-3-10-30-17/h1,3,5-8,10,12,15H,2,4,9,11,13-14,28-29H2,(H,31,37)(H,32,34,36)/b19-15-.

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

(Z)-2-amino-3-[amino-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-[[3-(trifluoromethoxy)phenyl]methyl]prop-2-enamide has a molecular weight of 564.59 g/mol, XLogP of 2.63, 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-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-[[3-(trifluoromethoxy)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 146527348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).