5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-thiadiazol-2-one;tert-butyl N-[1-[6-[(ethoxycarbonylamino)carbamoyl]-1-methylbenzimidazol-2-yl]cyclobutyl]carbamate;ethyl N-aminocarbamate;3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylic acid

C56H75N15O12S — CID 159313529

About 5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-thiadiazol-2-one;tert-butyl N-[1-[6-[(ethoxycarbonylamino)carbamoyl]-1-methylbenzimidazol-2-yl]cyclobutyl]carbamate;ethyl N-aminocarbamate;3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylic acid

5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-thiadiazol-2-one;tert-butyl N-[1-[6-[(ethoxycarbonylamino)carbamoyl]-1-methylbenzimidazol-2-yl]cyclobutyl]carbamate;ethyl N-aminocarbamate;3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylic acid (PubChem CID 159313529) has the molecular formula C56H75N15O12S and a molecular weight of 1182.38 g/mol. Its IUPAC name is 5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-thiadiazol-2-one;tert-butyl N-[1-[6-[(ethoxycarbonylamino)carbamoyl]-1-methylbenzimidazol-2-yl]cyclobutyl]carbamate;ethyl N-aminocarbamate;3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-thiadiazol-2-one;tert-butyl N-[1-[6-[(ethoxycarbonylamino)carbamoyl]-1-methylbenzimidazol-2-yl]cyclobutyl]carbamate;ethyl N-aminocarbamate;3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylic acid
• PubChem CID: 159313529
• Molecular Formula: C56H75N15O12S
• Molecular Weight: 1182.38 g/mol
• Exact Mass: 1181.54
• IUPAC Name: 5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-thiadiazol-2-one;tert-butyl N-[1-[6-[(ethoxycarbonylamino)carbamoyl]-1-methylbenzimidazol-2-yl]cyclobutyl]carbamate;ethyl N-aminocarbamate;3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylic acid
• SMILES: CCOC(=O)NN.CCOC(=O)NNC(=O)c1ccc2nc(C3(NC(=O)OC(C)(C)C)CCC3)n(C)c2c1.Cn1c(C2(N)CCC2)nc2ccc(-c3n[nH]c(=O)s3)cc21.Cn1c(C2(NC(=O)OC(C)(C)C)CCC2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C21H29N5O5.C18H23N3O4.C14H15N5OS.C3H8N2O2/c1-6-30-19(29)25-24-16(27)13-8-9-14-15(12-13)26(5)17(22-14)21(10-7-11-21)23-18(28)31-20(2,3)4;1-17(2,3)25-16(24)20-18(8-5-9-18)15-19-12-7-6-11(14(22)23)10-13(12)21(15)4;1-19-10-7-8(11-17-18-13(20)21-11)3-4-9(10)16-12(19)14(15)5-2-6-14;1-2-7-3(6)5-4/h8-9,12H,6-7,10-11H2,1-5H3,(H,23,28)(H,24,27)(H,25,29);6-7,10H,5,8-9H2,1-4H3,(H,20,24)(H,22,23);3-4,7H,2,5-6,15H2,1H3,(H,18,20);2,4H2,1H3,(H,5,6)
• InChIKey: LCVQNWNIGJYNIX-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 370.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1182.38
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-thiadiazol-2-one;tert-butyl N-[1-[6-[(ethoxycarbonylamino)carbamoyl]-1-methylbenzimidazol-2-yl]cyclobutyl]carbamate;ethyl N-aminocarbamate;3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-thiadiazol-2-one;tert-butyl N-[1-[6-[(ethoxycarbonylamino)carbamoyl]-1-methylbenzimidazol-2-yl]cyclobutyl]carbamate;ethyl N-aminocarbamate;3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylic acid (CID 159313529) is 5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-thiadiazol-2-one;tert-butyl N-[1-[6-[(ethoxycarbonylamino)carbamoyl]-1-methylbenzimidazol-2-yl]cyclobutyl]carbamate;ethyl N-aminocarbamate;3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-thiadiazol-2-one;tert-butyl N-[1-[6-[(ethoxycarbonylamino)carbamoyl]-1-methylbenzimidazol-2-yl]cyclobutyl]carbamate;ethyl N-aminocarbamate;3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-thiadiazol-2-one;tert-butyl N-[1-[6-[(ethoxycarbonylamino)carbamoyl]-1-methylbenzimidazol-2-yl]cyclobutyl]carbamate;ethyl N-aminocarbamate;3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylic acid is CCOC(=O)NN.CCOC(=O)NNC(=O)c1ccc2nc(C3(NC(=O)OC(C)(C)C)CCC3)n(C)c2c1.Cn1c(C2(N)CCC2)nc2ccc(-c3n[nH]c(=O)s3)cc21.Cn1c(C2(NC(=O)OC(C)(C)C)CCC2)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-thiadiazol-2-one;tert-butyl N-[1-[6-[(ethoxycarbonylamino)carbamoyl]-1-methylbenzimidazol-2-yl]cyclobutyl]carbamate;ethyl N-aminocarbamate;3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylic acid?

The InChIKey is LCVQNWNIGJYNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5.C18H23N3O4.C14H15N5OS.C3H8N2O2/c1-6-30-19(29)25-24-16(27)13-8-9-14-15(12-13)26(5)17(22-14)21(10-7-11-21)23-18(28)31-20(2,3)4;1-17(2,3)25-16(24)20-18(8-5-9-18)15-19-12-7-6-11(14(22)23)10-13(12)21(15)4;1-19-10-7-8(11-17-18-13(20)21-11)3-4-9(10)16-12(19)14(15)5-2-6-14;1-2-7-3(6)5-4/h8-9,12H,6-7,10-11H2,1-5H3,(H,23,28)(H,24,27)(H,25,29);6-7,10H,5,8-9H2,1-4H3,(H,20,24)(H,22,23);3-4,7H,2,5-6,15H2,1H3,(H,18,20);2,4H2,1H3,(H,5,6).

What are the key properties of 5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-thiadiazol-2-one;tert-butyl N-[1-[6-[(ethoxycarbonylamino)carbamoyl]-1-methylbenzimidazol-2-yl]cyclobutyl]carbamate;ethyl N-aminocarbamate;3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylic acid?

5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-thiadiazol-2-one;tert-butyl N-[1-[6-[(ethoxycarbonylamino)carbamoyl]-1-methylbenzimidazol-2-yl]cyclobutyl]carbamate;ethyl N-aminocarbamate;3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylic acid has a molecular weight of 1182.38 g/mol, XLogP of 7.37, 10 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-thiadiazol-2-one;tert-butyl N-[1-[6-[(ethoxycarbonylamino)carbamoyl]-1-methylbenzimidazol-2-yl]cyclobutyl]carbamate;ethyl N-aminocarbamate;3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 159313529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).