(Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-enamide;2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one

C87H77N23O7S4 — CID 159037977

IUPAC(Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-enamide;2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one
SMILESCc1cc(C)nc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)n1.Cc1ccc(-n2[nH]c(CSc3ccccc3)cc2=O)nc1.Cc1ccc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1.N/C(=C\C(=O)Nc1nc2ccccc2[nH]1)CSc1nnc(-c2ccccc2)o1.O=c1cc(COc2ccccc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C19H16N6O2S.C18H16N4OS.C17H16N6OS.C17H14N4O2.C16H15N3OS/c20-13(10-16(26)23-18-21-14-8-4-5-9-15(14)22-18)11-28-19-25-24-17(27-19)12-6-2-1-3-7-12;1-12-6-8-14(9-7-12)24-11-13-10-17(23)22(21-13)18-19-15-4-2-3-5-16(15)20-18;1-10-7-11(2)19-17(18-10)25-9-12-8-15(24)23(22-12)16-20-13-5-3-4-6-14(13)21-16;22-16-10-12(11-23-13-6-2-1-3-7-13)20-21(16)17-18-14-8-4-5-9-15(14)19-17;1-12-7-8-15(17-10-12)19-16(20)9-13(18-19)11-21-14-5-3-2-4-6-14/h1-10H,11,20H2,(H2,21,22,23,26);2-10,21H,11H2,1H3,(H,19,20);3-8,22H,9H2,1-2H3,(H,20,21);1-10,20H,11H2,(H,18,19);2-10,18H,11H2,1H3/b13-10-;;;;
InChIKeyJVRPKTGCGYFXFQ-ZPFMWFDCSA-N
MW1684.99 g/mol
LogP15.35
Rot. Bonds22

About (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-enamide;2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one

(Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-enamide;2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one (PubChem CID 159037977) has the molecular formula C87H77N23O7S4 and a molecular weight of 1684.99 g/mol. Its IUPAC name is (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-enamide;2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name(Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-enamide;2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one
PubChem CID159037977
Molecular FormulaC87H77N23O7S4
Molecular Weight1684.99 g/mol
Exact Mass1683.53
IUPAC Name(Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-enamide;2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one
SMILESCc1cc(C)nc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)n1.Cc1ccc(-n2[nH]c(CSc3ccccc3)cc2=O)nc1.Cc1ccc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1.N/C(=C\C(=O)Nc1nc2ccccc2[nH]1)CSc1nnc(-c2ccccc2)o1.O=c1cc(COc2ccccc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C19H16N6O2S.C18H16N4OS.C17H16N6OS.C17H14N4O2.C16H15N3OS/c20-13(10-16(26)23-18-21-14-8-4-5-9-15(14)22-18)11-28-19-25-24-17(27-19)12-6-2-1-3-7-12;1-12-6-8-14(9-7-12)24-11-13-10-17(23)22(21-13)18-19-15-4-2-3-5-16(15)20-18;1-10-7-11(2)19-17(18-10)25-9-12-8-15(24)23(22-12)16-20-13-5-3-4-6-14(13)21-16;22-16-10-12(11-23-13-6-2-1-3-7-13)20-21(16)17-18-14-8-4-5-9-15(14)19-17;1-12-7-8-15(17-10-12)19-16(20)9-13(18-19)11-21-14-5-3-2-4-6-14/h1-10H,11,20H2,(H2,21,22,23,26);2-10,21H,11H2,1H3,(H,19,20);3-8,22H,9H2,1-2H3,(H,20,21);1-10,20H,11H2,(H,18,19);2-10,18H,11H2,1H3/b13-10-;;;;
InChIKeyJVRPKTGCGYFXFQ-ZPFMWFDCSA-N
XLogP15.35
TPSA407.82 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001684.99
LogP ≤ 515.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-enamide;2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

CID 161879644
CID 161879644
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium
CID 157399239
2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyridin-3-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one
CID 157425031
5-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide;5-(1-benzofuran-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide;5-(1-benzothiophen-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide;5-(1H-indazol-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide;5-(1H-indol-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide
CID 157687424
CID 158351703
CID 158351703
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine
CID 158998833
benzene;1H-benzimidazole;1-benzofuran;1-benzothiophene;2H-benzotriazole;furan;1H-indole;naphthalene;1H-pyrazole;1H-pyrazolo[5,4-b]pyridine;pyridine;1H-pyrrole;thiophene
CID 159007652
2,6-dipyridin-2-ylpyridine;2-[6-[6-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]-2-pyridinyl]-1,3,4-oxadiazole;1-phenylbenzimidazole;2-phenylfuran;2-phenyl-1H-pyrrole;2-phenylthiophene;2-pyridin-2-yl-1H-benzimidazole;2-pyrimidin-2-ylpyrimidine;2-thiophen-2-ylthiophene;2,4,6-tripyridin-2-yl-1,3,5-triazine
CID 159021193
1H-benzimidazole;1-benzofuran;1-benzothiophene;furan;1H-imidazole;1H-indazole;1H-indole;methane;1,2,4-oxadiazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;thiophene;1H-1,2,4-triazole
CID 159258822
1H-benzimidazole;1-benzofuran;1-benzothiophene;2H-benzotriazole;1H-indazole;1H-indole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-c]pyridine
CID 160065800
1H-benzimidazole;1-benzofuran;1-benzothiophene;3,6-dihydro-2H-1,4-oxazine;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indazole;1H-indole;indolizine;thiomorpholine
CID 164014151

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-enamide;2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one?
The IUPAC name of (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-enamide;2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one (CID 159037977) is (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-enamide;2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one.
What is the SMILES notation for (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-enamide;2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one?
The canonical SMILES for (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-enamide;2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one is Cc1cc(C)nc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)n1.Cc1ccc(-n2[nH]c(CSc3ccccc3)cc2=O)nc1.Cc1ccc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1.N/C(=C\C(=O)Nc1nc2ccccc2[nH]1)CSc1nnc(-c2ccccc2)o1.O=c1cc(COc2ccccc2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-enamide;2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one?
The InChIKey is JVRPKTGCGYFXFQ-ZPFMWFDCSA-N. The full InChI is InChI=1S/C19H16N6O2S.C18H16N4OS.C17H16N6OS.C17H14N4O2.C16H15N3OS/c20-13(10-16(26)23-18-21-14-8-4-5-9-15(14)22-18)11-28-19-25-24-17(27-19)12-6-2-1-3-7-12;1-12-6-8-14(9-7-12)24-11-13-10-17(23)22(21-13)18-19-15-4-2-3-5-16(15)20-18;1-10-7-11(2)19-17(18-10)25-9-12-8-15(24)23(22-12)16-20-13-5-3-4-6-14(13)21-16;22-16-10-12(11-23-13-6-2-1-3-7-13)20-21(16)17-18-14-8-4-5-9-15(14)19-17;1-12-7-8-15(17-10-12)19-16(20)9-13(18-19)11-21-14-5-3-2-4-6-14/h1-10H,11,20H2,(H2,21,22,23,26);2-10,21H,11H2,1H3,(H,19,20);3-8,22H,9H2,1-2H3,(H,20,21);1-10,20H,11H2,(H,18,19);2-10,18H,11H2,1H3/b13-10-;;;;.
What are the key properties of (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-enamide;2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one?
(Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-enamide;2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one has a molecular weight of 1684.99 g/mol, XLogP of 15.35, 22 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-enamide;2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 159037977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).