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

C23H30F3N7O4S — CID 146527687

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

(Z)-2-amino-3-[amino-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(oxolan-3-ylmethyl)prop-2-enamide (PubChem CID 146527687) has the molecular formula C23H30F3N7O4S and a molecular weight of 557.60 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(oxolan-3-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[amino-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(oxolan-3-ylmethyl)prop-2-enamide
• PubChem CID: 146527687
• Molecular Formula: C23H30F3N7O4S
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.20
• IUPAC Name: (Z)-2-amino-3-[amino-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(oxolan-3-ylmethyl)prop-2-enamide
• SMILES: N/C(=C\N(N)CCCCc1nnc(NC(=O)Cc2cccc(OC(F)(F)F)c2)s1)C(=O)NCC1CCOC1
• InChI: InChI=1S/C23H30F3N7O4S/c24-23(25,26)37-17-5-3-4-15(10-17)11-19(34)30-22-32-31-20(38-22)6-1-2-8-33(28)13-18(27)21(35)29-12-16-7-9-36-14-16/h3-5,10,13,16H,1-2,6-9,11-12,14,27-28H2,(H,29,35)(H,30,32,34)/b18-13-
• InChIKey: KBFMCMAIBVVROY-AQTBWJFISA-N
• XLogP: 2.07
• TPSA: 157.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	2.07
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-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(oxolan-3-ylmethyl)prop-2-enamide?

The IUPAC name of (Z)-2-amino-3-[amino-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(oxolan-3-ylmethyl)prop-2-enamide (CID 146527687) is (Z)-2-amino-3-[amino-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(oxolan-3-ylmethyl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-amino-3-[amino-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(oxolan-3-ylmethyl)prop-2-enamide is N/C(=C\N(N)CCCCc1nnc(NC(=O)Cc2cccc(OC(F)(F)F)c2)s1)C(=O)NCC1CCOC1.

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

The InChIKey is KBFMCMAIBVVROY-AQTBWJFISA-N. The full InChI is InChI=1S/C23H30F3N7O4S/c24-23(25,26)37-17-5-3-4-15(10-17)11-19(34)30-22-32-31-20(38-22)6-1-2-8-33(28)13-18(27)21(35)29-12-16-7-9-36-14-16/h3-5,10,13,16H,1-2,6-9,11-12,14,27-28H2,(H,29,35)(H,30,32,34)/b18-13-.

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

(Z)-2-amino-3-[amino-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(oxolan-3-ylmethyl)prop-2-enamide has a molecular weight of 557.60 g/mol, XLogP of 2.07, 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-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(oxolan-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 146527687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).