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

C23H29F3N6O3S2 — CID 158082384

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

N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 158082384) has the molecular formula C23H29F3N6O3S2 and a molecular weight of 558.65 g/mol. Its IUPAC name is N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-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]methyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 158082384
• Molecular Formula: C23H29F3N6O3S2
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.17
• IUPAC Name: N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)c1nc(NC2CCC(CNC(=O)C3CSC(=S)N3)CC2)nc2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H28N6OS2.C2HF3O2/c1-27(2)18-15-5-3-4-6-16(15)24-20(26-18)23-14-9-7-13(8-10-14)11-22-19(28)17-12-30-21(29)25-17;3-2(4,5)1(6)7/h3-6,13-14,17H,7-12H2,1-2H3,(H,22,28)(H,25,29)(H,23,24,26);(H,6,7)
• InChIKey: BNOSQHFISPNKCP-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 119.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	3.41
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]methyl]-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]methyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 158082384) is N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-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]methyl]-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]methyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid is CN(C)c1nc(NC2CCC(CNC(=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]methyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is BNOSQHFISPNKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS2.C2HF3O2/c1-27(2)18-15-5-3-4-6-16(15)24-20(26-18)23-14-9-7-13(8-10-14)11-22-19(28)17-12-30-21(29)25-17;3-2(4,5)1(6)7/h3-6,13-14,17H,7-12H2,1-2H3,(H,22,28)(H,25,29)(H,23,24,26);(H,6,7).

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

N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 558.65 g/mol, XLogP of 3.41, 6 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]methyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158082384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).