N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid

C22H27F3N6O3S2 — CID 159285706

About N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 159285706) has the molecular formula C22H27F3N6O3S2 and a molecular weight of 544.63 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 159285706
• Molecular Formula: C22H27F3N6O3S2
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.15
• IUPAC Name: N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)c1nc(NC2CCC(NC(=O)C3CSC(=S)N3)CC2)nc2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H26N6OS2.C2HF3O2/c1-26(2)17-14-5-3-4-6-15(14)23-19(25-17)22-13-9-7-12(8-10-13)21-18(27)16-11-29-20(28)24-16;3-2(4,5)1(6)7/h3-6,12-13,16H,7-11H2,1-2H3,(H,21,27)(H,24,28)(H,22,23,25);(H,6,7)
• InChIKey: AZNYTHDXABRRLZ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 119.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 159285706) is N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid is CN(C)c1nc(NC2CCC(NC(=O)C3CSC(=S)N3)CC2)nc2ccccc12.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is AZNYTHDXABRRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6OS2.C2HF3O2/c1-26(2)17-14-5-3-4-6-15(14)23-19(25-17)22-13-9-7-12(8-10-13)21-18(27)16-11-29-20(28)24-16;3-2(4,5)1(6)7/h3-6,12-13,16H,7-11H2,1-2H3,(H,21,27)(H,24,28)(H,22,23,25);(H,6,7).

What are the key properties of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid?

N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 544.63 g/mol, XLogP of 3.16, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159285706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).