tert-butyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]piperazine-1-carboxylate;ethyl N-[2-[(6-methylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carbonyl]carbamate;N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-(piperidine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide

C92H96N16O20S12 — CID 162194622

About tert-butyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]piperazine-1-carboxylate;ethyl N-[2-[(6-methylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carbonyl]carbamate;N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-(piperidine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide

tert-butyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]piperazine-1-carboxylate;ethyl N-[2-[(6-methylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carbonyl]carbamate;N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-(piperidine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 162194622) has the molecular formula C92H96N16O20S12 and a molecular weight of 2130.68 g/mol. Its IUPAC name is tert-butyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]piperazine-1-carboxylate;ethyl N-[2-[(6-methylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carbonyl]carbamate;N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-(piperidine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]piperazine-1-carboxylate;ethyl N-[2-[(6-methylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carbonyl]carbamate;N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-(piperidine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide
• PubChem CID: 162194622
• Molecular Formula: C92H96N16O20S12
• Molecular Weight: 2130.68 g/mol
• Exact Mass: 2128.36
• IUPAC Name: tert-butyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]piperazine-1-carboxylate;ethyl N-[2-[(6-methylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carbonyl]carbamate;N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-(piperidine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2ccsc2NC(=O)c2nc3ccccc3s2)CC1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1csc2c1CCCC2.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1csc2c1CCN(S(C)(=O)=O)C2.CS(=O)(=O)N1CCN(C(=O)c2ccsc2NC(=O)c2nc3ccccc3s2)CC1.O=C(Nc1sccc1C(=O)N1CCCCC1)c1nc2ccccc2s1
• InChI: InChI=1S/C22H24N4O4S2.C18H18N4O4S3.C18H17N3O2S2.C17H19N3O6S3.C17H18N2O4S2/c1-22(2,3)30-21(29)26-11-9-25(10-12-26)20(28)14-8-13-31-18(14)24-17(27)19-23-15-6-4-5-7-16(15)32-19;1-29(25,26)22-9-7-21(8-10-22)18(24)12-6-11-27-16(12)20-15(23)17-19-13-4-2-3-5-14(13)28-17;22-15(17-19-13-6-2-3-7-14(13)25-17)20-16-12(8-11-24-16)18(23)21-9-4-1-5-10-21;1-3-26-17(23)19-14(21)11-5-7-27-16(11)18-15(22)12-9-28-13-8-20(29(2,24)25)6-4-10(12)13;1-2-23-17(22)19-14(20)11-7-8-24-16(11)18-15(21)12-9-25-13-6-4-3-5-10(12)13/h4-8,13H,9-12H2,1-3H3,(H,24,27);2-6,11H,7-10H2,1H3,(H,20,23);2-3,6-8,11H,1,4-5,9-10H2,(H,20,22);5,7,9H,3-4,6,8H2,1-2H3,(H,18,22)(H,19,21,23);7-9H,2-6H2,1H3,(H,18,21)(H,19,20,22)
• InChIKey: ZQTVGDRAWCOGNC-UHFFFAOYSA-N
• XLogP: 16.96
• TPSA: 460.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2130.68
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]piperazine-1-carboxylate;ethyl N-[2-[(6-methylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carbonyl]carbamate;N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-(piperidine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide?

The IUPAC name of tert-butyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]piperazine-1-carboxylate;ethyl N-[2-[(6-methylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carbonyl]carbamate;N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-(piperidine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide (CID 162194622) is tert-butyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]piperazine-1-carboxylate;ethyl N-[2-[(6-methylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carbonyl]carbamate;N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-(piperidine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide.

What is the SMILES notation for tert-butyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]piperazine-1-carboxylate;ethyl N-[2-[(6-methylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carbonyl]carbamate;N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-(piperidine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide?

The canonical SMILES for tert-butyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]piperazine-1-carboxylate;ethyl N-[2-[(6-methylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carbonyl]carbamate;N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-(piperidine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccsc2NC(=O)c2nc3ccccc3s2)CC1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1csc2c1CCCC2.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1csc2c1CCN(S(C)(=O)=O)C2.CS(=O)(=O)N1CCN(C(=O)c2ccsc2NC(=O)c2nc3ccccc3s2)CC1.O=C(Nc1sccc1C(=O)N1CCCCC1)c1nc2ccccc2s1.

What is the InChIKey of tert-butyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]piperazine-1-carboxylate;ethyl N-[2-[(6-methylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carbonyl]carbamate;N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-(piperidine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide?

The InChIKey is ZQTVGDRAWCOGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2.C18H18N4O4S3.C18H17N3O2S2.C17H19N3O6S3.C17H18N2O4S2/c1-22(2,3)30-21(29)26-11-9-25(10-12-26)20(28)14-8-13-31-18(14)24-17(27)19-23-15-6-4-5-7-16(15)32-19;1-29(25,26)22-9-7-21(8-10-22)18(24)12-6-11-27-16(12)20-15(23)17-19-13-4-2-3-5-14(13)28-17;22-15(17-19-13-6-2-3-7-14(13)25-17)20-16-12(8-11-24-16)18(23)21-9-4-1-5-10-21;1-3-26-17(23)19-14(21)11-5-7-27-16(11)18-15(22)12-9-28-13-8-20(29(2,24)25)6-4-10(12)13;1-2-23-17(22)19-14(20)11-7-8-24-16(11)18-15(21)12-9-25-13-6-4-3-5-10(12)13/h4-8,13H,9-12H2,1-3H3,(H,24,27);2-6,11H,7-10H2,1H3,(H,20,23);2-3,6-8,11H,1,4-5,9-10H2,(H,20,22);5,7,9H,3-4,6,8H2,1-2H3,(H,18,22)(H,19,21,23);7-9H,2-6H2,1H3,(H,18,21)(H,19,20,22).

What are the key properties of tert-butyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]piperazine-1-carboxylate;ethyl N-[2-[(6-methylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carbonyl]carbamate;N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-(piperidine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide?

tert-butyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]piperazine-1-carboxylate;ethyl N-[2-[(6-methylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carbonyl]carbamate;N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-(piperidine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 2130.68 g/mol, XLogP of 16.96, 19 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]piperazine-1-carboxylate;ethyl N-[2-[(6-methylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carbonyl]carbamate;N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-(piperidine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 162194622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).