2-(3,5-dimethylpyrazol-1-yl)-1H-benzimidazole;2-(2-ethoxyethoxy)ethyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(5-cyanopentylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-methylsulfanylethylcarbamoyl)benzimidazol-2-yl]carbamate

C78H93N23O15S — CID 157091627

IUPAC2-(3,5-dimethylpyrazol-1-yl)-1H-benzimidazole;2-(2-ethoxyethoxy)ethyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(5-cyanopentylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-methylsulfanylethylcarbamoyl)benzimidazol-2-yl]carbamate
SMILESCCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21.CCOCCOCCOC(=O)Nc1nc2ccccc2[nH]1.COC(=O)Nc1nc2ccccc2[nH]1.COC(=O)Nc1nc2ccccc2n1C(=O)NCCCCCC#N.COC(=O)Nc1nc2ccccc2n1C(=O)NCCSC.Cc1cc(C)n(-c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C16H19N5O3.C14H18N4O3.C14H19N3O4.C13H16N4O3S.C12H12N4.C9H9N3O2/c1-24-16(23)20-14-19-12-8-4-5-9-13(12)21(14)15(22)18-11-7-3-2-6-10-17;1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2;1-2-19-7-8-20-9-10-21-14(18)17-13-15-11-5-3-4-6-12(11)16-13;1-20-13(19)16-11-15-9-5-3-4-6-10(9)17(11)12(18)14-7-8-21-2;1-8-7-9(2)16(15-8)12-13-10-5-3-4-6-11(10)14-12;1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h4-5,8-9H,2-3,6-7,11H2,1H3,(H,18,22)(H,19,20,23);5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20);3-6H,2,7-10H2,1H3,(H2,15,16,17,18);3-6H,7-8H2,1-2H3,(H,14,18)(H,15,16,19);3-7H,1-2H3,(H,13,14);2-5H,1H3,(H2,10,11,12,13)
InChIKeyAESQTOKBJMJEDI-UHFFFAOYSA-N
MW1624.81 g/mol
LogP13.84
Rot. Bonds24

About 2-(3,5-dimethylpyrazol-1-yl)-1H-benzimidazole;2-(2-ethoxyethoxy)ethyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(5-cyanopentylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-methylsulfanylethylcarbamoyl)benzimidazol-2-yl]carbamate

2-(3,5-dimethylpyrazol-1-yl)-1H-benzimidazole;2-(2-ethoxyethoxy)ethyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(5-cyanopentylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-methylsulfanylethylcarbamoyl)benzimidazol-2-yl]carbamate (PubChem CID 157091627) has the molecular formula C78H93N23O15S and a molecular weight of 1624.81 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1H-benzimidazole;2-(2-ethoxyethoxy)ethyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(5-cyanopentylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-methylsulfanylethylcarbamoyl)benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-1H-benzimidazole;2-(2-ethoxyethoxy)ethyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(5-cyanopentylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-methylsulfanylethylcarbamoyl)benzimidazol-2-yl]carbamate
PubChem CID157091627
Molecular FormulaC78H93N23O15S
Molecular Weight1624.81 g/mol
Exact Mass1623.69
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-1H-benzimidazole;2-(2-ethoxyethoxy)ethyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(5-cyanopentylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-methylsulfanylethylcarbamoyl)benzimidazol-2-yl]carbamate
SMILESCCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21.CCOCCOCCOC(=O)Nc1nc2ccccc2[nH]1.COC(=O)Nc1nc2ccccc2[nH]1.COC(=O)Nc1nc2ccccc2n1C(=O)NCCCCCC#N.COC(=O)Nc1nc2ccccc2n1C(=O)NCCSC.Cc1cc(C)n(-c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C16H19N5O3.C14H18N4O3.C14H19N3O4.C13H16N4O3S.C12H12N4.C9H9N3O2/c1-24-16(23)20-14-19-12-8-4-5-9-13(12)21(14)15(22)18-11-7-3-2-6-10-17;1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2;1-2-19-7-8-20-9-10-21-14(18)17-13-15-11-5-3-4-6-12(11)16-13;1-20-13(19)16-11-15-9-5-3-4-6-10(9)17(11)12(18)14-7-8-21-2;1-8-7-9(2)16(15-8)12-13-10-5-3-4-6-11(10)14-12;1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h4-5,8-9H,2-3,6-7,11H2,1H3,(H,18,22)(H,19,20,23);5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20);3-6H,2,7-10H2,1H3,(H2,15,16,17,18);3-6H,7-8H2,1-2H3,(H,14,18)(H,15,16,19);3-7H,1-2H3,(H,13,14);2-5H,1H3,(H2,10,11,12,13)
InChIKeyAESQTOKBJMJEDI-UHFFFAOYSA-N
XLogP13.84
TPSA478.52 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001624.81
LogP ≤ 513.84
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1H-benzimidazole;2-(2-ethoxyethoxy)ethyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(5-cyanopentylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-methylsulfanylethylcarbamoyl)benzimidazol-2-yl]carbamate?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1H-benzimidazole;2-(2-ethoxyethoxy)ethyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(5-cyanopentylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-methylsulfanylethylcarbamoyl)benzimidazol-2-yl]carbamate (CID 157091627) is 2-(3,5-dimethylpyrazol-1-yl)-1H-benzimidazole;2-(2-ethoxyethoxy)ethyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(5-cyanopentylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-methylsulfanylethylcarbamoyl)benzimidazol-2-yl]carbamate.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1H-benzimidazole;2-(2-ethoxyethoxy)ethyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(5-cyanopentylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-methylsulfanylethylcarbamoyl)benzimidazol-2-yl]carbamate?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1H-benzimidazole;2-(2-ethoxyethoxy)ethyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(5-cyanopentylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-methylsulfanylethylcarbamoyl)benzimidazol-2-yl]carbamate is CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21.CCOCCOCCOC(=O)Nc1nc2ccccc2[nH]1.COC(=O)Nc1nc2ccccc2[nH]1.COC(=O)Nc1nc2ccccc2n1C(=O)NCCCCCC#N.COC(=O)Nc1nc2ccccc2n1C(=O)NCCSC.Cc1cc(C)n(-c2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1H-benzimidazole;2-(2-ethoxyethoxy)ethyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(5-cyanopentylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-methylsulfanylethylcarbamoyl)benzimidazol-2-yl]carbamate?
The InChIKey is AESQTOKBJMJEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3.C14H18N4O3.C14H19N3O4.C13H16N4O3S.C12H12N4.C9H9N3O2/c1-24-16(23)20-14-19-12-8-4-5-9-13(12)21(14)15(22)18-11-7-3-2-6-10-17;1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2;1-2-19-7-8-20-9-10-21-14(18)17-13-15-11-5-3-4-6-12(11)16-13;1-20-13(19)16-11-15-9-5-3-4-6-10(9)17(11)12(18)14-7-8-21-2;1-8-7-9(2)16(15-8)12-13-10-5-3-4-6-11(10)14-12;1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h4-5,8-9H,2-3,6-7,11H2,1H3,(H,18,22)(H,19,20,23);5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20);3-6H,2,7-10H2,1H3,(H2,15,16,17,18);3-6H,7-8H2,1-2H3,(H,14,18)(H,15,16,19);3-7H,1-2H3,(H,13,14);2-5H,1H3,(H2,10,11,12,13).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1H-benzimidazole;2-(2-ethoxyethoxy)ethyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(5-cyanopentylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-methylsulfanylethylcarbamoyl)benzimidazol-2-yl]carbamate?
2-(3,5-dimethylpyrazol-1-yl)-1H-benzimidazole;2-(2-ethoxyethoxy)ethyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(5-cyanopentylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-methylsulfanylethylcarbamoyl)benzimidazol-2-yl]carbamate has a molecular weight of 1624.81 g/mol, XLogP of 13.84, 24 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-1H-benzimidazole;2-(2-ethoxyethoxy)ethyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(5-cyanopentylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-methylsulfanylethylcarbamoyl)benzimidazol-2-yl]carbamate is sourced from PubChem (CID 157091627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).