2-(2-amino-5-thiophen-2-ylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;6-piperidin-1-ylpyridine-3-carboxylic acid

C59H67N9O6S2 — CID 161446892

IUPAC2-(2-amino-5-thiophen-2-ylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;6-piperidin-1-ylpyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(N2CCCCC2)nc1.Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(N2CCNCC2)nc1.O=C(O)c1ccc(N2CCCCC2)nc1
InChIInChI=1S/C27H31N3O3S.C21H22N4OS.C11H14N2O2/c1-27(2,3)33-26(32)29-22-11-9-19(24-8-7-15-34-24)16-21(22)17-23(31)20-10-12-25(28-18-20)30-13-5-4-6-14-30;22-18-5-3-15(20-2-1-11-27-20)12-17(18)13-19(26)16-4-6-21(24-14-16)25-9-7-23-8-10-25;14-11(15)9-4-5-10(12-8-9)13-6-2-1-3-7-13/h7-12,15-16,18H,4-6,13-14,17H2,1-3H3,(H,29,32);1-6,11-12,14,23H,7-10,13,22H2;4-5,8H,1-3,6-7H2,(H,14,15)
InChIKeyWAAANURQIPNAEW-UHFFFAOYSA-N
MW1062.38 g/mol
LogP11.57
Rot. Bonds13

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;6-piperidin-1-ylpyridine-3-carboxylic acid

2-(2-amino-5-thiophen-2-ylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;6-piperidin-1-ylpyridine-3-carboxylic acid (PubChem CID 161446892) has the molecular formula C59H67N9O6S2 and a molecular weight of 1062.38 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;6-piperidin-1-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-5-thiophen-2-ylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;6-piperidin-1-ylpyridine-3-carboxylic acid
PubChem CID161446892
Molecular FormulaC59H67N9O6S2
Molecular Weight1062.38 g/mol
Exact Mass1061.47
IUPAC Name2-(2-amino-5-thiophen-2-ylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;6-piperidin-1-ylpyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(N2CCCCC2)nc1.Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(N2CCNCC2)nc1.O=C(O)c1ccc(N2CCCCC2)nc1
InChIInChI=1S/C27H31N3O3S.C21H22N4OS.C11H14N2O2/c1-27(2,3)33-26(32)29-22-11-9-19(24-8-7-15-34-24)16-21(22)17-23(31)20-10-12-25(28-18-20)30-13-5-4-6-14-30;22-18-5-3-15(20-2-1-11-27-20)12-17(18)13-19(26)16-4-6-21(24-14-16)25-9-7-23-8-10-25;14-11(15)9-4-5-10(12-8-9)13-6-2-1-3-7-13/h7-12,15-16,18H,4-6,13-14,17H2,1-3H3,(H,29,32);1-6,11-12,14,23H,7-10,13,22H2;4-5,8H,1-3,6-7H2,(H,14,15)
InChIKeyWAAANURQIPNAEW-UHFFFAOYSA-N
XLogP11.57
TPSA196.21 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.38
LogP ≤ 511.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-(2-amino-5-thiophen-2-ylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;6-piperidin-1-ylpyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;6-piperidin-1-ylpyridine-3-carboxylic acid?
The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;6-piperidin-1-ylpyridine-3-carboxylic acid (CID 161446892) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;6-piperidin-1-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;6-piperidin-1-ylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;6-piperidin-1-ylpyridine-3-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(N2CCCCC2)nc1.Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(N2CCNCC2)nc1.O=C(O)c1ccc(N2CCCCC2)nc1.
What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;6-piperidin-1-ylpyridine-3-carboxylic acid?
The InChIKey is WAAANURQIPNAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S.C21H22N4OS.C11H14N2O2/c1-27(2,3)33-26(32)29-22-11-9-19(24-8-7-15-34-24)16-21(22)17-23(31)20-10-12-25(28-18-20)30-13-5-4-6-14-30;22-18-5-3-15(20-2-1-11-27-20)12-17(18)13-19(26)16-4-6-21(24-14-16)25-9-7-23-8-10-25;14-11(15)9-4-5-10(12-8-9)13-6-2-1-3-7-13/h7-12,15-16,18H,4-6,13-14,17H2,1-3H3,(H,29,32);1-6,11-12,14,23H,7-10,13,22H2;4-5,8H,1-3,6-7H2,(H,14,15).
What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;6-piperidin-1-ylpyridine-3-carboxylic acid?
2-(2-amino-5-thiophen-2-ylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;6-piperidin-1-ylpyridine-3-carboxylic acid has a molecular weight of 1062.38 g/mol, XLogP of 11.57, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-thiophen-2-ylphenyl]carbamate;6-piperidin-1-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 161446892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).