2-(2-amino-5-thiophen-2-ylphenyl)-1-(4-piperazin-1-ylphenyl)ethanone;tert-butyl N-[2-[2-oxo-2-(4-piperidin-1-ylphenyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;4-piperidin-1-ylbenzoic acid

C62H70N6O6S2 — CID 162012356

IUPAC2-(2-amino-5-thiophen-2-ylphenyl)-1-(4-piperazin-1-ylphenyl)ethanone;tert-butyl N-[2-[2-oxo-2-(4-piperidin-1-ylphenyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;4-piperidin-1-ylbenzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(N2CCCCC2)cc1.Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(N2CCNCC2)cc1.O=C(O)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C28H32N2O3S.C22H23N3OS.C12H15NO2/c1-28(2,3)33-27(32)29-24-14-11-21(26-8-7-17-34-26)18-22(24)19-25(31)20-9-12-23(13-10-20)30-15-5-4-6-16-30;23-20-8-5-17(22-2-1-13-27-22)14-18(20)15-21(26)16-3-6-19(7-4-16)25-11-9-24-10-12-25;14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13/h7-14,17-18H,4-6,15-16,19H2,1-3H3,(H,29,32);1-8,13-14,24H,9-12,15,23H2;4-7H,1-3,8-9H2,(H,14,15)
InChIKeyYTQHWOKIJSERQG-UHFFFAOYSA-N
MW1059.41 g/mol
LogP13.39
Rot. Bonds13

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-(4-piperazin-1-ylphenyl)ethanone;tert-butyl N-[2-[2-oxo-2-(4-piperidin-1-ylphenyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;4-piperidin-1-ylbenzoic acid

2-(2-amino-5-thiophen-2-ylphenyl)-1-(4-piperazin-1-ylphenyl)ethanone;tert-butyl N-[2-[2-oxo-2-(4-piperidin-1-ylphenyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;4-piperidin-1-ylbenzoic acid (PubChem CID 162012356) has the molecular formula C62H70N6O6S2 and a molecular weight of 1059.41 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(4-piperazin-1-ylphenyl)ethanone;tert-butyl N-[2-[2-oxo-2-(4-piperidin-1-ylphenyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;4-piperidin-1-ylbenzoic acid.

Molecular Properties

Compound Name2-(2-amino-5-thiophen-2-ylphenyl)-1-(4-piperazin-1-ylphenyl)ethanone;tert-butyl N-[2-[2-oxo-2-(4-piperidin-1-ylphenyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;4-piperidin-1-ylbenzoic acid
PubChem CID162012356
Molecular FormulaC62H70N6O6S2
Molecular Weight1059.41 g/mol
Exact Mass1058.48
IUPAC Name2-(2-amino-5-thiophen-2-ylphenyl)-1-(4-piperazin-1-ylphenyl)ethanone;tert-butyl N-[2-[2-oxo-2-(4-piperidin-1-ylphenyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;4-piperidin-1-ylbenzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(N2CCCCC2)cc1.Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(N2CCNCC2)cc1.O=C(O)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C28H32N2O3S.C22H23N3OS.C12H15NO2/c1-28(2,3)33-27(32)29-24-14-11-21(26-8-7-17-34-26)18-22(24)19-25(31)20-9-12-23(13-10-20)30-15-5-4-6-16-30;23-20-8-5-17(22-2-1-13-27-22)14-18(20)15-21(26)16-3-6-19(7-4-16)25-11-9-24-10-12-25;14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13/h7-14,17-18H,4-6,15-16,19H2,1-3H3,(H,29,32);1-8,13-14,24H,9-12,15,23H2;4-7H,1-3,8-9H2,(H,14,15)
InChIKeyYTQHWOKIJSERQG-UHFFFAOYSA-N
XLogP13.39
TPSA157.54 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.41
LogP ≤ 513.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(4-piperazin-1-ylphenyl)ethanone;tert-butyl N-[2-[2-oxo-2-(4-piperidin-1-ylphenyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;4-piperidin-1-ylbenzoic acid?
The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(4-piperazin-1-ylphenyl)ethanone;tert-butyl N-[2-[2-oxo-2-(4-piperidin-1-ylphenyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;4-piperidin-1-ylbenzoic acid (CID 162012356) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(4-piperazin-1-ylphenyl)ethanone;tert-butyl N-[2-[2-oxo-2-(4-piperidin-1-ylphenyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;4-piperidin-1-ylbenzoic acid.
What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(4-piperazin-1-ylphenyl)ethanone;tert-butyl N-[2-[2-oxo-2-(4-piperidin-1-ylphenyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;4-piperidin-1-ylbenzoic acid?
The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(4-piperazin-1-ylphenyl)ethanone;tert-butyl N-[2-[2-oxo-2-(4-piperidin-1-ylphenyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;4-piperidin-1-ylbenzoic acid is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(N2CCCCC2)cc1.Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(N2CCNCC2)cc1.O=C(O)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(4-piperazin-1-ylphenyl)ethanone;tert-butyl N-[2-[2-oxo-2-(4-piperidin-1-ylphenyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;4-piperidin-1-ylbenzoic acid?
The InChIKey is YTQHWOKIJSERQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3S.C22H23N3OS.C12H15NO2/c1-28(2,3)33-27(32)29-24-14-11-21(26-8-7-17-34-26)18-22(24)19-25(31)20-9-12-23(13-10-20)30-15-5-4-6-16-30;23-20-8-5-17(22-2-1-13-27-22)14-18(20)15-21(26)16-3-6-19(7-4-16)25-11-9-24-10-12-25;14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13/h7-14,17-18H,4-6,15-16,19H2,1-3H3,(H,29,32);1-8,13-14,24H,9-12,15,23H2;4-7H,1-3,8-9H2,(H,14,15).
What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(4-piperazin-1-ylphenyl)ethanone;tert-butyl N-[2-[2-oxo-2-(4-piperidin-1-ylphenyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;4-piperidin-1-ylbenzoic acid?
2-(2-amino-5-thiophen-2-ylphenyl)-1-(4-piperazin-1-ylphenyl)ethanone;tert-butyl N-[2-[2-oxo-2-(4-piperidin-1-ylphenyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;4-piperidin-1-ylbenzoic acid has a molecular weight of 1059.41 g/mol, XLogP of 13.39, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(4-piperazin-1-ylphenyl)ethanone;tert-butyl N-[2-[2-oxo-2-(4-piperidin-1-ylphenyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;4-piperidin-1-ylbenzoic acid is sourced from PubChem (CID 162012356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).