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

C57H76N14O12S — CID 159012976

IUPAC5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-thiadiazol-2-one;tert-butyl N-[1-[6-[2-(ethoxycarbonylamino)acetyl]-1-methylbenzimidazol-2-yl]cyclobutyl]carbamate;ethyl N-aminocarbamate;3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylic acid
SMILESCCOC(=O)NCC(=O)c1ccc2nc(C3(NC(=O)OC(C)(C)C)CCC3)n(C)c2c1.CCOC(=O)NN.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
InChIInChI=1S/C22H30N4O5.C18H23N3O4.C14H15N5OS.C3H8N2O2/c1-6-30-19(28)23-13-17(27)14-8-9-15-16(12-14)26(5)18(24-15)22(10-7-11-22)25-20(29)31-21(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,6-7,10-11,13H2,1-5H3,(H,23,28)(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)
InChIKeyJSSRTYPSMSQPAT-UHFFFAOYSA-N
MW1181.39 g/mol
LogP7.91
Rot. Bonds12

About 5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-thiadiazol-2-one;tert-butyl N-[1-[6-[2-(ethoxycarbonylamino)acetyl]-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-[2-(ethoxycarbonylamino)acetyl]-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 159012976) has the molecular formula C57H76N14O12S and a molecular weight of 1181.39 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-[2-(ethoxycarbonylamino)acetyl]-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 Name5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-thiadiazol-2-one;tert-butyl N-[1-[6-[2-(ethoxycarbonylamino)acetyl]-1-methylbenzimidazol-2-yl]cyclobutyl]carbamate;ethyl N-aminocarbamate;3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylic acid
PubChem CID159012976
Molecular FormulaC57H76N14O12S
Molecular Weight1181.39 g/mol
Exact Mass1180.55
IUPAC Name5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-thiadiazol-2-one;tert-butyl N-[1-[6-[2-(ethoxycarbonylamino)acetyl]-1-methylbenzimidazol-2-yl]cyclobutyl]carbamate;ethyl N-aminocarbamate;3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylic acid
SMILESCCOC(=O)NCC(=O)c1ccc2nc(C3(NC(=O)OC(C)(C)C)CCC3)n(C)c2c1.CCOC(=O)NN.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
InChIInChI=1S/C22H30N4O5.C18H23N3O4.C14H15N5OS.C3H8N2O2/c1-6-30-19(28)23-13-17(27)14-8-9-15-16(12-14)26(5)18(24-15)22(10-7-11-22)25-20(29)31-21(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,6-7,10-11,13H2,1-5H3,(H,23,28)(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)
InChIKeyJSSRTYPSMSQPAT-UHFFFAOYSA-N
XLogP7.91
TPSA358.94 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001181.39
LogP ≤ 57.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

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'}

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

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Related Compounds

potassium;sodium;5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-2-methyl-1H-pyrazol-3-one;3-ethoxy-3-oxopropanoate;ethyl 3-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazol-5-yl]-3-oxopropanoate;methyl 3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylate;3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylic acid;hydroxide
CID 159019561
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
3-benzylbenzimidazole-5-carbohydrazide;3-(3-benzylbenzimidazol-5-yl)-4-ethyl-1H-1,2,4-triazol-5-one;3-benzyl-N-(2-oxopentyl)benzimidazole-5-carboxamide;ethanol;hydrazine;methane;methyl 3-benzylbenzimidazole-5-carboxylate;oxolane;hydrate
CID 160677228
3-benzylbenzimidazole-5-carbohydrazide;3-(3-benzylbenzimidazol-5-yl)-4-ethyl-1H-1,2,4-triazol-5-one;3-benzyl-N-(2-oxopentyl)benzimidazole-5-carboxamide;ethanol;hydrazine;methyl 3-benzylbenzimidazole-5-carboxylate;oxolane;hydrate
CID 161041141

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-[2-(ethoxycarbonylamino)acetyl]-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-[2-(ethoxycarbonylamino)acetyl]-1-methylbenzimidazol-2-yl]cyclobutyl]carbamate;ethyl N-aminocarbamate;3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylic acid (CID 159012976) is 5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-thiadiazol-2-one;tert-butyl N-[1-[6-[2-(ethoxycarbonylamino)acetyl]-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-[2-(ethoxycarbonylamino)acetyl]-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-[2-(ethoxycarbonylamino)acetyl]-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)NCC(=O)c1ccc2nc(C3(NC(=O)OC(C)(C)C)CCC3)n(C)c2c1.CCOC(=O)NN.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-[2-(ethoxycarbonylamino)acetyl]-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 JSSRTYPSMSQPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5.C18H23N3O4.C14H15N5OS.C3H8N2O2/c1-6-30-19(28)23-13-17(27)14-8-9-15-16(12-14)26(5)18(24-15)22(10-7-11-22)25-20(29)31-21(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,6-7,10-11,13H2,1-5H3,(H,23,28)(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-[2-(ethoxycarbonylamino)acetyl]-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-[2-(ethoxycarbonylamino)acetyl]-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 1181.39 g/mol, XLogP of 7.91, 12 rotatable bonds, 8 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-[2-(ethoxycarbonylamino)acetyl]-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 159012976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).