2-(2-amino-5-thiophen-2-ylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid

C94H105N13O12S3 — CID 159268779

IUPAC2-(2-amino-5-thiophen-2-ylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ccc3n2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc2nc(N3CCNCC3)ccc2c1
InChIInChI=1S/C35H40N4O5S.C25H24N4OS.C19H23N3O4.C15H18N2O2S/c1-34(2,3)43-32(41)37-28-13-10-25(30-8-7-19-45-30)21-26(28)22-29(40)24-9-12-27-23(20-24)11-14-31(36-27)38-15-17-39(18-16-38)33(42)44-35(4,5)6;26-21-6-3-19(24-2-1-13-31-24)15-20(21)16-23(30)18-4-7-22-17(14-18)5-8-25(28-22)29-11-9-27-10-12-29;1-19(2,3)26-18(25)22-10-8-21(9-11-22)16-7-5-13-12-14(17(23)24)4-6-15(13)20-16;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13/h7-14,19-21H,15-18,22H2,1-6H3,(H,37,41);1-8,13-15,27H,9-12,16,26H2;4-7,12H,8-11H2,1-3H3,(H,23,24);4-9H,16H2,1-3H3,(H,17,18)
InChIKeyKXLCVSUTFCXBHX-UHFFFAOYSA-N
MW1705.15 g/mol
LogP19.51
Rot. Bonds15

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid

2-(2-amino-5-thiophen-2-ylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid (PubChem CID 159268779) has the molecular formula C94H105N13O12S3 and a molecular weight of 1705.15 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-5-thiophen-2-ylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid
PubChem CID159268779
Molecular FormulaC94H105N13O12S3
Molecular Weight1705.15 g/mol
Exact Mass1703.72
IUPAC Name2-(2-amino-5-thiophen-2-ylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ccc3n2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc2nc(N3CCNCC3)ccc2c1
InChIInChI=1S/C35H40N4O5S.C25H24N4OS.C19H23N3O4.C15H18N2O2S/c1-34(2,3)43-32(41)37-28-13-10-25(30-8-7-19-45-30)21-26(28)22-29(40)24-9-12-27-23(20-24)11-14-31(36-27)38-15-17-39(18-16-38)33(42)44-35(4,5)6;26-21-6-3-19(24-2-1-13-31-24)15-20(21)16-23(30)18-4-7-22-17(14-18)5-8-25(28-22)29-11-9-27-10-12-29;1-19(2,3)26-18(25)22-10-8-21(9-11-22)16-7-5-13-12-14(17(23)24)4-6-15(13)20-16;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13/h7-14,19-21H,15-18,22H2,1-6H3,(H,37,41);1-8,13-15,27H,9-12,16,26H2;4-7,12H,8-11H2,1-3H3,(H,23,24);4-9H,16H2,1-3H3,(H,17,18)
InChIKeyKXLCVSUTFCXBHX-UHFFFAOYSA-N
XLogP19.51
TPSA319.64 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001705.15
LogP ≤ 519.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

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-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid?
The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid (CID 159268779) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid.
What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid?
The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ccc3n2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc2nc(N3CCNCC3)ccc2c1.
What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid?
The InChIKey is KXLCVSUTFCXBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O5S.C25H24N4OS.C19H23N3O4.C15H18N2O2S/c1-34(2,3)43-32(41)37-28-13-10-25(30-8-7-19-45-30)21-26(28)22-29(40)24-9-12-27-23(20-24)11-14-31(36-27)38-15-17-39(18-16-38)33(42)44-35(4,5)6;26-21-6-3-19(24-2-1-13-31-24)15-20(21)16-23(30)18-4-7-22-17(14-18)5-8-25(28-22)29-11-9-27-10-12-29;1-19(2,3)26-18(25)22-10-8-21(9-11-22)16-7-5-13-12-14(17(23)24)4-6-15(13)20-16;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13/h7-14,19-21H,15-18,22H2,1-6H3,(H,37,41);1-8,13-15,27H,9-12,16,26H2;4-7,12H,8-11H2,1-3H3,(H,23,24);4-9H,16H2,1-3H3,(H,17,18).
What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid?
2-(2-amino-5-thiophen-2-ylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid has a molecular weight of 1705.15 g/mol, XLogP of 19.51, 15 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid is sourced from PubChem (CID 159268779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).