1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;2,2-dimethylpropanoyl chloride

C58H69Cl3N6O4S2 — CID 158516585

About 1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;2,2-dimethylpropanoyl chloride

1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;2,2-dimethylpropanoyl chloride (PubChem CID 158516585) has the molecular formula C58H69Cl3N6O4S2 and a molecular weight of 1084.72 g/mol. Its IUPAC name is 1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;2,2-dimethylpropanoyl chloride.

Molecular Properties

• Compound Name: 1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;2,2-dimethylpropanoyl chloride
• PubChem CID: 158516585
• Molecular Formula: C58H69Cl3N6O4S2
• Molecular Weight: 1084.72 g/mol
• Exact Mass: 1082.39
• IUPAC Name: 1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;2,2-dimethylpropanoyl chloride
• SMILES: CC(C)(C)C(=O)Cl.CC(C)(C)C(=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
• InChI: InChI=1S/C29H34ClN3O2S.C24H26ClN3OS.C5H9ClO/c1-28(2,3)25-17-19(9-10-31-25)24-16-21(18-36-24)22-8-7-20(15-23(22)30)26(34)32-11-13-33(14-12-32)27(35)29(4,5)6;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;1-5(2,3)4(6)7/h7-10,15-18H,11-14H2,1-6H3;4-7,12-15,26H,8-11H2,1-3H3;1-3H3
• InChIKey: HLRXRGJLVLLVBD-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 115.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.72
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;2,2-dimethylpropanoyl chloride?

The IUPAC name of 1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;2,2-dimethylpropanoyl chloride (CID 158516585) is 1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;2,2-dimethylpropanoyl chloride.

What is the SMILES notation for 1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;2,2-dimethylpropanoyl chloride?

The canonical SMILES for 1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;2,2-dimethylpropanoyl chloride is CC(C)(C)C(=O)Cl.CC(C)(C)C(=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.

What is the InChIKey of 1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;2,2-dimethylpropanoyl chloride?

The InChIKey is HLRXRGJLVLLVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O2S.C24H26ClN3OS.C5H9ClO/c1-28(2,3)25-17-19(9-10-31-25)24-16-21(18-36-24)22-8-7-20(15-23(22)30)26(34)32-11-13-33(14-12-32)27(35)29(4,5)6;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;1-5(2,3)4(6)7/h7-10,15-18H,11-14H2,1-6H3;4-7,12-15,26H,8-11H2,1-3H3;1-3H3.

What are the key properties of 1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;2,2-dimethylpropanoyl chloride?

1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;2,2-dimethylpropanoyl chloride has a molecular weight of 1084.72 g/mol, XLogP of 14.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one;[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperazin-1-ylmethanone;2,2-dimethylpropanoyl chloride is sourced from PubChem (CID 158516585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).