1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-methyl-N-[5-(1,3,4-oxadiazol-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;4-[1-(3-aminopropyl)triazol-4-yl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide

C95H97N33O13S5 — CID 158413046

IUPAC1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-methyl-N-[5-(1,3,4-oxadiazol-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;4-[1-(3-aminopropyl)triazol-4-yl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1nc2cc(C(=O)Nc3nnc(-c4nnco4)s3)ccc2n1CCOCCOCCN.NCCCn1cc(-c2ccc(C(=O)Nc3nnc(-c4ccco4)s3)cc2)nn1.NCCCn1cnc2cc(C(=O)Nc3nc(-c4ccccn4)cs3)ccc21.NCCCn1cnc2cc(C(=O)Nc3nc(-c4cccnc4)cs3)ccc21.NCCOCCOCCn1c(=O)[nH]c2cc(C(=O)Nc3nnc(-c4ccco4)s3)ccc21
InChIInChI=1S/C20H22N6O5S.C19H22N8O4S.2C19H18N6OS.C18H17N7O2S/c21-5-8-29-10-11-30-9-6-26-15-4-3-13(12-14(15)22-20(26)28)17(27)23-19-25-24-18(32-19)16-2-1-7-31-16;1-12-22-14-10-13(2-3-15(14)27(12)5-7-30-9-8-29-6-4-20)16(28)23-19-26-25-18(32-19)17-24-21-11-31-17;20-6-2-8-25-12-22-15-9-13(4-5-17(15)25)18(26)24-19-23-16(11-27-19)14-3-1-7-21-10-14;20-7-3-9-25-12-22-15-10-13(5-6-17(15)25)18(26)24-19-23-16(11-27-19)14-4-1-2-8-21-14;19-8-2-9-25-11-14(21-24-25)12-4-6-13(7-5-12)16(26)20-18-23-22-17(28-18)15-3-1-10-27-15/h1-4,7,12H,5-6,8-11,21H2,(H,22,28)(H,23,25,27);2-3,10-11H,4-9,20H2,1H3,(H,23,26,28);1,3-5,7,9-12H,2,6,8,20H2,(H,23,24,26);1-2,4-6,8,10-12H,3,7,9,20H2,(H,23,24,26);1,3-7,10-11H,2,8-9,19H2,(H,20,23,26)
InChIKeyGZNVJUPXECMMRK-UHFFFAOYSA-N
MW2069.37 g/mol
LogP12.15
Rot. Bonds41

About 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-methyl-N-[5-(1,3,4-oxadiazol-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;4-[1-(3-aminopropyl)triazol-4-yl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide

1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-methyl-N-[5-(1,3,4-oxadiazol-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;4-[1-(3-aminopropyl)triazol-4-yl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 158413046) has the molecular formula C95H97N33O13S5 and a molecular weight of 2069.37 g/mol. Its IUPAC name is 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-methyl-N-[5-(1,3,4-oxadiazol-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;4-[1-(3-aminopropyl)triazol-4-yl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-methyl-N-[5-(1,3,4-oxadiazol-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;4-[1-(3-aminopropyl)triazol-4-yl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID158413046
Molecular FormulaC95H97N33O13S5
Molecular Weight2069.37 g/mol
Exact Mass2067.65
IUPAC Name1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-methyl-N-[5-(1,3,4-oxadiazol-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;4-[1-(3-aminopropyl)triazol-4-yl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1nc2cc(C(=O)Nc3nnc(-c4nnco4)s3)ccc2n1CCOCCOCCN.NCCCn1cc(-c2ccc(C(=O)Nc3nnc(-c4ccco4)s3)cc2)nn1.NCCCn1cnc2cc(C(=O)Nc3nc(-c4ccccn4)cs3)ccc21.NCCCn1cnc2cc(C(=O)Nc3nc(-c4cccnc4)cs3)ccc21.NCCOCCOCCn1c(=O)[nH]c2cc(C(=O)Nc3nnc(-c4ccco4)s3)ccc21
InChIInChI=1S/C20H22N6O5S.C19H22N8O4S.2C19H18N6OS.C18H17N7O2S/c21-5-8-29-10-11-30-9-6-26-15-4-3-13(12-14(15)22-20(26)28)17(27)23-19-25-24-18(32-19)16-2-1-7-31-16;1-12-22-14-10-13(2-3-15(14)27(12)5-7-30-9-8-29-6-4-20)16(28)23-19-26-25-18(32-19)17-24-21-11-31-17;20-6-2-8-25-12-22-15-9-13(4-5-17(15)25)18(26)24-19-23-16(11-27-19)14-3-1-7-21-10-14;20-7-3-9-25-12-22-15-10-13(5-6-17(15)25)18(26)24-19-23-16(11-27-19)14-4-1-2-8-21-14;19-8-2-9-25-11-14(21-24-25)12-4-6-13(7-5-12)16(26)20-18-23-22-17(28-18)15-3-1-10-27-15/h1-4,7,12H,5-6,8-11,21H2,(H,22,28)(H,23,25,27);2-3,10-11H,4-9,20H2,1H3,(H,23,26,28);1,3-5,7,9-12H,2,6,8,20H2,(H,23,24,26);1-2,4-6,8,10-12H,3,7,9,20H2,(H,23,24,26);1,3-7,10-11H,2,8-9,19H2,(H,20,23,26)
InChIKeyGZNVJUPXECMMRK-UHFFFAOYSA-N
XLogP12.15
TPSA628.58 Ų
H-Bond Donors11
H-Bond Acceptors45
Rotatable Bonds41
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002069.37
LogP ≤ 512.15
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-methyl-N-[5-(1,3,4-oxadiazol-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;4-[1-(3-aminopropyl)triazol-4-yl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-methyl-N-[5-(1,3,4-oxadiazol-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;4-[1-(3-aminopropyl)triazol-4-yl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-methyl-N-[5-(1,3,4-oxadiazol-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;4-[1-(3-aminopropyl)triazol-4-yl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide (CID 158413046) is 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-methyl-N-[5-(1,3,4-oxadiazol-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;4-[1-(3-aminopropyl)triazol-4-yl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-methyl-N-[5-(1,3,4-oxadiazol-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;4-[1-(3-aminopropyl)triazol-4-yl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-methyl-N-[5-(1,3,4-oxadiazol-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;4-[1-(3-aminopropyl)triazol-4-yl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide is Cc1nc2cc(C(=O)Nc3nnc(-c4nnco4)s3)ccc2n1CCOCCOCCN.NCCCn1cc(-c2ccc(C(=O)Nc3nnc(-c4ccco4)s3)cc2)nn1.NCCCn1cnc2cc(C(=O)Nc3nc(-c4ccccn4)cs3)ccc21.NCCCn1cnc2cc(C(=O)Nc3nc(-c4cccnc4)cs3)ccc21.NCCOCCOCCn1c(=O)[nH]c2cc(C(=O)Nc3nnc(-c4ccco4)s3)ccc21.
What is the InChIKey of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-methyl-N-[5-(1,3,4-oxadiazol-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;4-[1-(3-aminopropyl)triazol-4-yl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is GZNVJUPXECMMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O5S.C19H22N8O4S.2C19H18N6OS.C18H17N7O2S/c21-5-8-29-10-11-30-9-6-26-15-4-3-13(12-14(15)22-20(26)28)17(27)23-19-25-24-18(32-19)16-2-1-7-31-16;1-12-22-14-10-13(2-3-15(14)27(12)5-7-30-9-8-29-6-4-20)16(28)23-19-26-25-18(32-19)17-24-21-11-31-17;20-6-2-8-25-12-22-15-9-13(4-5-17(15)25)18(26)24-19-23-16(11-27-19)14-3-1-7-21-10-14;20-7-3-9-25-12-22-15-10-13(5-6-17(15)25)18(26)24-19-23-16(11-27-19)14-4-1-2-8-21-14;19-8-2-9-25-11-14(21-24-25)12-4-6-13(7-5-12)16(26)20-18-23-22-17(28-18)15-3-1-10-27-15/h1-4,7,12H,5-6,8-11,21H2,(H,22,28)(H,23,25,27);2-3,10-11H,4-9,20H2,1H3,(H,23,26,28);1,3-5,7,9-12H,2,6,8,20H2,(H,23,24,26);1-2,4-6,8,10-12H,3,7,9,20H2,(H,23,24,26);1,3-7,10-11H,2,8-9,19H2,(H,20,23,26).
What are the key properties of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-methyl-N-[5-(1,3,4-oxadiazol-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;4-[1-(3-aminopropyl)triazol-4-yl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-methyl-N-[5-(1,3,4-oxadiazol-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;4-[1-(3-aminopropyl)triazol-4-yl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 2069.37 g/mol, XLogP of 12.15, 41 rotatable bonds, 11 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-methyl-N-[5-(1,3,4-oxadiazol-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;1-(3-aminopropyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide;4-[1-(3-aminopropyl)triazol-4-yl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 158413046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).