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

C22H26ClF3N4O4S — CID 23286464

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

[3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 23286464) has the molecular formula C22H26ClF3N4O4S and a molecular weight of 534.99 g/mol. Its IUPAC name is [3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 23286464
• Molecular Formula: C22H26ClF3N4O4S
• Molecular Weight: 534.99 g/mol
• Exact Mass: 534.13
• IUPAC Name: [3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)Nc1sc(C(=O)c2ccc(Cl)cc2)c(N)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H25ClN4O2S.C2HF3O2/c1-20(2,3)24-18-14(19(27)25-10-8-23-9-11-25)15(22)17(28-18)16(26)12-4-6-13(21)7-5-12;3-2(4,5)1(6)7/h4-7,23-24H,8-11,22H2,1-3H3;(H,6,7)
• InChIKey: XYHWVHFCLXCBJQ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.99
LogP ≤ 5	4.10
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]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid (CID 23286464) is [3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for [3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid is CC(C)(C)Nc1sc(C(=O)c2ccc(Cl)cc2)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]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is XYHWVHFCLXCBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S.C2HF3O2/c1-20(2,3)24-18-14(19(27)25-10-8-23-9-11-25)15(22)17(28-18)16(26)12-4-6-13(21)7-5-12;3-2(4,5)1(6)7/h4-7,23-24H,8-11,22H2,1-3H3;(H,6,7).

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

[3-amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 534.99 g/mol, XLogP of 4.10, 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]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23286464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).