2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid

C67H81N11O10S2 — CID 159661161

IUPAC2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)nc2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(N2CCNCC2)cn1
InChIInChI=1S/C31H38N4O5S.C21H22N4OS.C15H21N3O4/c1-30(2,3)39-28(37)33-24-11-9-21(26-8-7-17-41-26)18-23(24)19-25(36)22-10-12-27(32-20-22)34-13-15-35(16-14-34)29(38)40-31(4,5)6;22-18-5-3-15(21-2-1-11-27-21)12-16(18)13-20(26)19-6-4-17(14-24-19)25-9-7-23-8-10-25;1-15(2,3)22-14(21)18-8-6-17(7-9-18)11-4-5-12(13(19)20)16-10-11/h7-12,17-18,20H,13-16,19H2,1-6H3,(H,33,37);1-6,11-12,14,23H,7-10,13,22H2;4-5,10H,6-9H2,1-3H3,(H,19,20)
InChIKeyMSVATVHXWFFOAQ-UHFFFAOYSA-N
MW1264.59 g/mol
LogP11.70
Rot. Bonds13

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid

2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 159661161) has the molecular formula C67H81N11O10S2 and a molecular weight of 1264.59 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID159661161
Molecular FormulaC67H81N11O10S2
Molecular Weight1264.59 g/mol
Exact Mass1263.56
IUPAC Name2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)nc2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(N2CCNCC2)cn1
InChIInChI=1S/C31H38N4O5S.C21H22N4OS.C15H21N3O4/c1-30(2,3)39-28(37)33-24-11-9-21(26-8-7-17-41-26)18-23(24)19-25(36)22-10-12-27(32-20-22)34-13-15-35(16-14-34)29(38)40-31(4,5)6;22-18-5-3-15(21-2-1-11-27-21)12-16(18)13-20(26)19-6-4-17(14-24-19)25-9-7-23-8-10-25;1-15(2,3)22-14(21)18-8-6-17(7-9-18)11-4-5-12(13(19)20)16-10-11/h7-12,17-18,20H,13-16,19H2,1-6H3,(H,33,37);1-6,11-12,14,23H,7-10,13,22H2;4-5,10H,6-9H2,1-3H3,(H,19,20)
InChIKeyMSVATVHXWFFOAQ-UHFFFAOYSA-N
XLogP11.70
TPSA255.29 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001264.59
LogP ≤ 511.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-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-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid (CID 159661161) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)nc2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(N2CCNCC2)cn1.
What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is MSVATVHXWFFOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5S.C21H22N4OS.C15H21N3O4/c1-30(2,3)39-28(37)33-24-11-9-21(26-8-7-17-41-26)18-23(24)19-25(36)22-10-12-27(32-20-22)34-13-15-35(16-14-34)29(38)40-31(4,5)6;22-18-5-3-15(21-2-1-11-27-21)12-16(18)13-20(26)19-6-4-17(14-24-19)25-9-7-23-8-10-25;1-15(2,3)22-14(21)18-8-6-17(7-9-18)11-4-5-12(13(19)20)16-10-11/h7-12,17-18,20H,13-16,19H2,1-6H3,(H,33,37);1-6,11-12,14,23H,7-10,13,22H2;4-5,10H,6-9H2,1-3H3,(H,19,20).
What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid?
2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 1264.59 g/mol, XLogP of 11.70, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 159661161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).