[3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid

C22H25Cl2F3N4O4S — CID 23286450

About [3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid

[3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 23286450) has the molecular formula C22H25Cl2F3N4O4S and a molecular weight of 569.43 g/mol. Its IUPAC name is [3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 23286450
• Molecular Formula: C22H25Cl2F3N4O4S
• Molecular Weight: 569.43 g/mol
• Exact Mass: 568.09
• IUPAC Name: [3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)Nc1sc(C(=O)c2ccc(Cl)cc2Cl)c(N)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24Cl2N4O2S.C2HF3O2/c1-20(2,3)25-18-14(19(28)26-8-6-24-7-9-26)15(23)17(29-18)16(27)12-5-4-11(21)10-13(12)22;3-2(4,5)1(6)7/h4-5,10,24-25H,6-9,23H2,1-3H3;(H,6,7)
• InChIKey: WWRDNSAEMKWTTI-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.43
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid (CID 23286450) is [3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid is CC(C)(C)Nc1sc(C(=O)c2ccc(Cl)cc2Cl)c(N)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F.

What is the InChIKey of [3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is WWRDNSAEMKWTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O2S.C2HF3O2/c1-20(2,3)25-18-14(19(28)26-8-6-24-7-9-26)15(23)17(29-18)16(27)12-5-4-11(21)10-13(12)22;3-2(4,5)1(6)7/h4-5,10,24-25H,6-9,23H2,1-3H3;(H,6,7).

What are the key properties of [3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid?

[3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 569.43 g/mol, XLogP of 4.76, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23286450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).