acetyl bromide;1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]ethanone;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;N,N-diethylethanamine

C58H72BrCl2N7O4S2 — CID 158830103

About acetyl bromide;1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]ethanone;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;N,N-diethylethanamine

acetyl bromide;1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]ethanone;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;N,N-diethylethanamine (PubChem CID 158830103) has the molecular formula C58H72BrCl2N7O4S2 and a molecular weight of 1146.20 g/mol. Its IUPAC name is acetyl bromide;1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]ethanone;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;N,N-diethylethanamine.

Molecular Properties

• Compound Name: acetyl bromide;1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]ethanone;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;N,N-diethylethanamine
• PubChem CID: 158830103
• Molecular Formula: C58H72BrCl2N7O4S2
• Molecular Weight: 1146.20 g/mol
• Exact Mass: 1143.36
• IUPAC Name: acetyl bromide;1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]ethanone;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;N,N-diethylethanamine
• SMILES: CC(=O)Br.CC(=O)N1CCN(C(=O)c2ccc(-c3csc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)CC1.CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCNCC4)cc3Cl)cs2)ccn1.CCN(CC)CC
• InChI: InChI=1S/C26H28ClN3O2S.C24H26ClN3OS.C6H15N.C2H3BrO/c1-17(31)29-9-11-30(12-10-29)25(32)19-5-6-21(22(27)13-19)20-14-23(33-16-20)18-7-8-28-24(15-18)26(2,3)4;1-24(2,3)22-14-16(6-7-27-22)21-13-18(15-30-21)19-5-4-17(12-20(19)25)23(29)28-10-8-26-9-11-28;1-4-7(5-2)6-3;1-2(3)4/h5-8,13-16H,9-12H2,1-4H3;4-7,12-15,26H,8-11H2,1-3H3;4-6H2,1-3H3;1H3
• InChIKey: IWXZPPCNUDDEHX-UHFFFAOYSA-N
• XLogP: 13.48
• TPSA: 119.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1146.20
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetyl bromide;1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]ethanone;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;N,N-diethylethanamine?

The IUPAC name of acetyl bromide;1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]ethanone;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;N,N-diethylethanamine (CID 158830103) is acetyl bromide;1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]ethanone;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;N,N-diethylethanamine.

What is the SMILES notation for acetyl bromide;1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]ethanone;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;N,N-diethylethanamine?

The canonical SMILES for acetyl bromide;1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]ethanone;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;N,N-diethylethanamine is CC(=O)Br.CC(=O)N1CCN(C(=O)c2ccc(-c3csc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)CC1.CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCNCC4)cc3Cl)cs2)ccn1.CCN(CC)CC.

What is the InChIKey of acetyl bromide;1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]ethanone;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;N,N-diethylethanamine?

The InChIKey is IWXZPPCNUDDEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2S.C24H26ClN3OS.C6H15N.C2H3BrO/c1-17(31)29-9-11-30(12-10-29)25(32)19-5-6-21(22(27)13-19)20-14-23(33-16-20)18-7-8-28-24(15-18)26(2,3)4;1-24(2,3)22-14-16(6-7-27-22)21-13-18(15-30-21)19-5-4-17(12-20(19)25)23(29)28-10-8-26-9-11-28;1-4-7(5-2)6-3;1-2(3)4/h5-8,13-16H,9-12H2,1-4H3;4-7,12-15,26H,8-11H2,1-3H3;4-6H2,1-3H3;1H3.

What are the key properties of acetyl bromide;1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]ethanone;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;N,N-diethylethanamine?

acetyl bromide;1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]ethanone;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;N,N-diethylethanamine has a molecular weight of 1146.20 g/mol, XLogP of 13.48, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl bromide;1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]ethanone;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;N,N-diethylethanamine is sourced from PubChem (CID 158830103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).