acetylene;3-[amino-[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane

C25H38N6O4S — CID 142883633

About acetylene;3-[amino-[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane

acetylene;3-[amino-[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane (PubChem CID 142883633) has the molecular formula C25H38N6O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is acetylene;3-[amino-[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane.

Molecular Properties

• Compound Name: acetylene;3-[amino-[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
• PubChem CID: 142883633
• Molecular Formula: C25H38N6O4S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.27
• IUPAC Name: acetylene;3-[amino-[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
• SMILES: C#C.CC.CC.CC(C)c1coc(CNC2=NS(=O)N=C2N(N)c2cccc(C(=O)N(C)C)c2O)c1
• InChI: InChI=1S/C19H24N6O4S.2C2H6.C2H2/c1-11(2)12-8-13(29-10-12)9-21-17-18(23-30(28)22-17)25(20)15-7-5-6-14(16(15)26)19(27)24(3)4;3*1-2/h5-8,10-11,26H,9,20H2,1-4H3,(H,21,22);2*1-2H3;1-2H
• InChIKey: ZDOQOUFWKKMNKM-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 136.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;3-[amino-[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane?

The IUPAC name of acetylene;3-[amino-[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane (CID 142883633) is acetylene;3-[amino-[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane.

What is the SMILES notation for acetylene;3-[amino-[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane?

The canonical SMILES for acetylene;3-[amino-[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane is C#C.CC.CC.CC(C)c1coc(CNC2=NS(=O)N=C2N(N)c2cccc(C(=O)N(C)C)c2O)c1.

What is the InChIKey of acetylene;3-[amino-[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane?

The InChIKey is ZDOQOUFWKKMNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4S.2C2H6.C2H2/c1-11(2)12-8-13(29-10-12)9-21-17-18(23-30(28)22-17)25(20)15-7-5-6-14(16(15)26)19(27)24(3)4;3*1-2/h5-8,10-11,26H,9,20H2,1-4H3,(H,21,22);2*1-2H3;1-2H.

What are the key properties of acetylene;3-[amino-[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane?

acetylene;3-[amino-[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane has a molecular weight of 518.68 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;3-[amino-[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane is sourced from PubChem (CID 142883633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).