tert-butyl 4-[4-[[[3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-ethoxycarbonyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid;ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate;8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid

C108H118N18O19S4 — CID 157142478

About tert-butyl 4-[4-[[[3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-ethoxycarbonyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid;ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate;8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid

tert-butyl 4-[4-[[[3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-ethoxycarbonyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid;ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate;8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid (PubChem CID 157142478) has the molecular formula C108H118N18O19S4 and a molecular weight of 2100.51 g/mol. Its IUPAC name is tert-butyl 4-[4-[[[3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-ethoxycarbonyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid;ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate;8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[[3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-ethoxycarbonyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid;ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate;8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid
• PubChem CID: 157142478
• Molecular Formula: C108H118N18O19S4
• Molecular Weight: 2100.51 g/mol
• Exact Mass: 2098.77
• IUPAC Name: tert-butyl 4-[4-[[[3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-ethoxycarbonyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid;ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate;8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(CNC(=O)c3cccn4c(C(=O)O)c(-c5ccsc5)nc34)cc2)CC1.CCOC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cccn12.CCOC(=O)c1c(-c2ccsc2)nc2c(C(=O)O)cccn12.CC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cccn12
• InChI: InChI=1S/C33H40N6O5S.C31H35N5O5S.C29H31N5O5S.C15H12N2O4S/c1-5-24(20-40)35-31(42)28-27(23-12-18-45-21-23)36-29-26(7-6-13-39(28)29)30(41)34-19-22-8-10-25(11-9-22)37-14-16-38(17-15-37)32(43)44-33(2,3)4;1-5-40-29(38)26-25(22-12-18-42-20-22)33-27-24(7-6-13-36(26)27)28(37)32-19-21-8-10-23(11-9-21)34-14-16-35(17-15-34)30(39)41-31(2,3)4;1-29(2,3)39-28(38)33-14-12-32(13-15-33)21-8-6-19(7-9-21)17-30-26(35)22-5-4-11-34-24(27(36)37)23(31-25(22)34)20-10-16-40-18-20;1-2-21-15(20)12-11(9-5-7-22-8-9)16-13-10(14(18)19)4-3-6-17(12)13/h6-13,18,21,24,40H,5,14-17,19-20H2,1-4H3,(H,34,41)(H,35,42);6-13,18,20H,5,14-17,19H2,1-4H3,(H,32,37);4-11,16,18H,12-15,17H2,1-3H3,(H,30,35)(H,36,37);3-8H,2H2,1H3,(H,18,19)/t24-;;;/m0.../s1
• InChIKey: AKIODBBELQANSL-VRMKZKMYSA-N
• XLogP: 17.46
• TPSA: 431.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2100.51
LogP ≤ 5	17.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[[3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-ethoxycarbonyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid;ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate;8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid?

The IUPAC name of tert-butyl 4-[4-[[[3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-ethoxycarbonyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid;ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate;8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid (CID 157142478) is tert-butyl 4-[4-[[[3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-ethoxycarbonyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid;ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate;8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid.

What is the SMILES notation for tert-butyl 4-[4-[[[3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-ethoxycarbonyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid;ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate;8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid?

The canonical SMILES for tert-butyl 4-[4-[[[3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-ethoxycarbonyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid;ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate;8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(CNC(=O)c3cccn4c(C(=O)O)c(-c5ccsc5)nc34)cc2)CC1.CCOC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cccn12.CCOC(=O)c1c(-c2ccsc2)nc2c(C(=O)O)cccn12.CC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cccn12.

What is the InChIKey of tert-butyl 4-[4-[[[3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-ethoxycarbonyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid;ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate;8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid?

The InChIKey is AKIODBBELQANSL-VRMKZKMYSA-N. The full InChI is InChI=1S/C33H40N6O5S.C31H35N5O5S.C29H31N5O5S.C15H12N2O4S/c1-5-24(20-40)35-31(42)28-27(23-12-18-45-21-23)36-29-26(7-6-13-39(28)29)30(41)34-19-22-8-10-25(11-9-22)37-14-16-38(17-15-37)32(43)44-33(2,3)4;1-5-40-29(38)26-25(22-12-18-42-20-22)33-27-24(7-6-13-36(26)27)28(37)32-19-21-8-10-23(11-9-21)34-14-16-35(17-15-34)30(39)41-31(2,3)4;1-29(2,3)39-28(38)33-14-12-32(13-15-33)21-8-6-19(7-9-21)17-30-26(35)22-5-4-11-34-24(27(36)37)23(31-25(22)34)20-10-16-40-18-20;1-2-21-15(20)12-11(9-5-7-22-8-9)16-13-10(14(18)19)4-3-6-17(12)13/h6-13,18,21,24,40H,5,14-17,19-20H2,1-4H3,(H,34,41)(H,35,42);6-13,18,20H,5,14-17,19H2,1-4H3,(H,32,37);4-11,16,18H,12-15,17H2,1-3H3,(H,30,35)(H,36,37);3-8H,2H2,1H3,(H,18,19)/t24-;;;/m0.../s1.

What are the key properties of tert-butyl 4-[4-[[[3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-ethoxycarbonyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid;ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate;8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid?

tert-butyl 4-[4-[[[3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-ethoxycarbonyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid;ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate;8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid has a molecular weight of 2100.51 g/mol, XLogP of 17.46, 26 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[[3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-ethoxycarbonyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid;ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate;8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 157142478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).