N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-chloro-1-methyl-3-phenylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-5-phenyl-1,2-thiazole-4-carboxamide;3-(1H-benzimidazol-2-yl)-N-(1-oxo-3-phenylpropan-2-yl)imidazole-4-carboxamide;5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-2-phenyl-1H-benzimidazole-4-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide

C120H108ClN21O15S2 — CID 158491762

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-chloro-1-methyl-3-phenylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-5-phenyl-1,2-thiazole-4-carboxamide;3-(1H-benzimidazol-2-yl)-N-(1-oxo-3-phenylpropan-2-yl)imidazole-4-carboxamide;5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-2-phenyl-1H-benzimidazole-4-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide
SMILESC=CCOc1ccc(CC(C=O)NC(=O)c2cc(C)nn2-c2ccccn2)cc1.Cc1nsc(-c2ccccc2)c1C(=O)NC(Cc1ccccc1)C(=O)C(N)=O.Cn1nc(-c2ccccc2)c(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1Cl.O=CC(Cc1ccccc1)NC(=O)c1cccc2[nH]c(-c3ccccc3)nc12.O=CC(Cc1ccccc1)NC(=O)c1cncn1-c1nc2ccccc2[nH]1.O=CC(Cc1ccccc1)NC(=O)c1cncs1
InChIInChI=1S/C23H19N3O2.C22H22N4O3.C21H19ClN4O3.C21H19N3O3S.C20H17N5O2.C13H12N2O2S/c27-15-18(14-16-8-3-1-4-9-16)24-23(28)19-12-7-13-20-21(19)26-22(25-20)17-10-5-2-6-11-17;1-3-12-29-19-9-7-17(8-10-19)14-18(15-27)24-22(28)20-13-16(2)25-26(20)21-6-4-5-11-23-21;1-26-19(22)16(17(25-26)14-10-6-3-7-11-14)21(29)24-15(18(27)20(23)28)12-13-8-4-2-5-9-13;1-13-17(19(28-24-13)15-10-6-3-7-11-15)21(27)23-16(18(25)20(22)26)12-14-8-4-2-5-9-14;26-12-15(10-14-6-2-1-3-7-14)22-19(27)18-11-21-13-25(18)20-23-16-8-4-5-9-17(16)24-20;16-8-11(6-10-4-2-1-3-5-10)15-13(17)12-7-14-9-18-12/h1-13,15,18H,14H2,(H,24,28)(H,25,26);3-11,13,15,18H,1,12,14H2,2H3,(H,24,28);2-11,15H,12H2,1H3,(H2,23,28)(H,24,29);2-11,16H,12H2,1H3,(H2,22,26)(H,23,27);1-9,11-13,15H,10H2,(H,22,27)(H,23,24);1-5,7-9,11H,6H2,(H,15,17)
InChIKeyHITZTQWGMMPBJX-UHFFFAOYSA-N
MW2183.90 g/mol
LogP15.07
Rot. Bonds40

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-chloro-1-methyl-3-phenylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-5-phenyl-1,2-thiazole-4-carboxamide;3-(1H-benzimidazol-2-yl)-N-(1-oxo-3-phenylpropan-2-yl)imidazole-4-carboxamide;5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-2-phenyl-1H-benzimidazole-4-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-chloro-1-methyl-3-phenylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-5-phenyl-1,2-thiazole-4-carboxamide;3-(1H-benzimidazol-2-yl)-N-(1-oxo-3-phenylpropan-2-yl)imidazole-4-carboxamide;5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-2-phenyl-1H-benzimidazole-4-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide (PubChem CID 158491762) has the molecular formula C120H108ClN21O15S2 and a molecular weight of 2183.90 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-chloro-1-methyl-3-phenylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-5-phenyl-1,2-thiazole-4-carboxamide;3-(1H-benzimidazol-2-yl)-N-(1-oxo-3-phenylpropan-2-yl)imidazole-4-carboxamide;5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-2-phenyl-1H-benzimidazole-4-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-chloro-1-methyl-3-phenylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-5-phenyl-1,2-thiazole-4-carboxamide;3-(1H-benzimidazol-2-yl)-N-(1-oxo-3-phenylpropan-2-yl)imidazole-4-carboxamide;5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-2-phenyl-1H-benzimidazole-4-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide
PubChem CID158491762
Molecular FormulaC120H108ClN21O15S2
Molecular Weight2183.90 g/mol
Exact Mass2181.75
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-chloro-1-methyl-3-phenylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-5-phenyl-1,2-thiazole-4-carboxamide;3-(1H-benzimidazol-2-yl)-N-(1-oxo-3-phenylpropan-2-yl)imidazole-4-carboxamide;5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-2-phenyl-1H-benzimidazole-4-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide
SMILESC=CCOc1ccc(CC(C=O)NC(=O)c2cc(C)nn2-c2ccccn2)cc1.Cc1nsc(-c2ccccc2)c1C(=O)NC(Cc1ccccc1)C(=O)C(N)=O.Cn1nc(-c2ccccc2)c(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1Cl.O=CC(Cc1ccccc1)NC(=O)c1cccc2[nH]c(-c3ccccc3)nc12.O=CC(Cc1ccccc1)NC(=O)c1cncn1-c1nc2ccccc2[nH]1.O=CC(Cc1ccccc1)NC(=O)c1cncs1
InChIInChI=1S/C23H19N3O2.C22H22N4O3.C21H19ClN4O3.C21H19N3O3S.C20H17N5O2.C13H12N2O2S/c27-15-18(14-16-8-3-1-4-9-16)24-23(28)19-12-7-13-20-21(19)26-22(25-20)17-10-5-2-6-11-17;1-3-12-29-19-9-7-17(8-10-19)14-18(15-27)24-22(28)20-13-16(2)25-26(20)21-6-4-5-11-23-21;1-26-19(22)16(17(25-26)14-10-6-3-7-11-14)21(29)24-15(18(27)20(23)28)12-13-8-4-2-5-9-13;1-13-17(19(28-24-13)15-10-6-3-7-11-15)21(27)23-16(18(25)20(22)26)12-14-8-4-2-5-9-14;26-12-15(10-14-6-2-1-3-7-14)22-19(27)18-11-21-13-25(18)20-23-16-8-4-5-9-17(16)24-20;16-8-11(6-10-4-2-1-3-5-10)15-13(17)12-7-14-9-18-12/h1-13,15,18H,14H2,(H,24,28)(H,25,26);3-11,13,15,18H,1,12,14H2,2H3,(H,24,28);2-11,15H,12H2,1H3,(H2,23,28)(H,24,29);2-11,16H,12H2,1H3,(H2,22,26)(H,23,27);1-9,11-13,15H,10H2,(H,22,27)(H,23,24);1-5,7-9,11H,6H2,(H,15,17)
InChIKeyHITZTQWGMMPBJX-UHFFFAOYSA-N
XLogP15.07
TPSA521.92 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds40
Heavy Atoms159
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002183.90
LogP ≤ 515.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-chloro-1-methyl-3-phenylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-5-phenyl-1,2-thiazole-4-carboxamide;3-(1H-benzimidazol-2-yl)-N-(1-oxo-3-phenylpropan-2-yl)imidazole-4-carboxamide;5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-2-phenyl-1H-benzimidazole-4-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-chloro-1-methyl-3-phenylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-5-phenyl-1,2-thiazole-4-carboxamide;3-(1H-benzimidazol-2-yl)-N-(1-oxo-3-phenylpropan-2-yl)imidazole-4-carboxamide;5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-2-phenyl-1H-benzimidazole-4-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-chloro-1-methyl-3-phenylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-5-phenyl-1,2-thiazole-4-carboxamide;3-(1H-benzimidazol-2-yl)-N-(1-oxo-3-phenylpropan-2-yl)imidazole-4-carboxamide;5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-2-phenyl-1H-benzimidazole-4-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide (CID 158491762) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-chloro-1-methyl-3-phenylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-5-phenyl-1,2-thiazole-4-carboxamide;3-(1H-benzimidazol-2-yl)-N-(1-oxo-3-phenylpropan-2-yl)imidazole-4-carboxamide;5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-2-phenyl-1H-benzimidazole-4-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-chloro-1-methyl-3-phenylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-5-phenyl-1,2-thiazole-4-carboxamide;3-(1H-benzimidazol-2-yl)-N-(1-oxo-3-phenylpropan-2-yl)imidazole-4-carboxamide;5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-2-phenyl-1H-benzimidazole-4-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-chloro-1-methyl-3-phenylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-5-phenyl-1,2-thiazole-4-carboxamide;3-(1H-benzimidazol-2-yl)-N-(1-oxo-3-phenylpropan-2-yl)imidazole-4-carboxamide;5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-2-phenyl-1H-benzimidazole-4-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide is C=CCOc1ccc(CC(C=O)NC(=O)c2cc(C)nn2-c2ccccn2)cc1.Cc1nsc(-c2ccccc2)c1C(=O)NC(Cc1ccccc1)C(=O)C(N)=O.Cn1nc(-c2ccccc2)c(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1Cl.O=CC(Cc1ccccc1)NC(=O)c1cccc2[nH]c(-c3ccccc3)nc12.O=CC(Cc1ccccc1)NC(=O)c1cncn1-c1nc2ccccc2[nH]1.O=CC(Cc1ccccc1)NC(=O)c1cncs1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-chloro-1-methyl-3-phenylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-5-phenyl-1,2-thiazole-4-carboxamide;3-(1H-benzimidazol-2-yl)-N-(1-oxo-3-phenylpropan-2-yl)imidazole-4-carboxamide;5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-2-phenyl-1H-benzimidazole-4-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is HITZTQWGMMPBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2.C22H22N4O3.C21H19ClN4O3.C21H19N3O3S.C20H17N5O2.C13H12N2O2S/c27-15-18(14-16-8-3-1-4-9-16)24-23(28)19-12-7-13-20-21(19)26-22(25-20)17-10-5-2-6-11-17;1-3-12-29-19-9-7-17(8-10-19)14-18(15-27)24-22(28)20-13-16(2)25-26(20)21-6-4-5-11-23-21;1-26-19(22)16(17(25-26)14-10-6-3-7-11-14)21(29)24-15(18(27)20(23)28)12-13-8-4-2-5-9-13;1-13-17(19(28-24-13)15-10-6-3-7-11-15)21(27)23-16(18(25)20(22)26)12-14-8-4-2-5-9-14;26-12-15(10-14-6-2-1-3-7-14)22-19(27)18-11-21-13-25(18)20-23-16-8-4-5-9-17(16)24-20;16-8-11(6-10-4-2-1-3-5-10)15-13(17)12-7-14-9-18-12/h1-13,15,18H,14H2,(H,24,28)(H,25,26);3-11,13,15,18H,1,12,14H2,2H3,(H,24,28);2-11,15H,12H2,1H3,(H2,23,28)(H,24,29);2-11,16H,12H2,1H3,(H2,22,26)(H,23,27);1-9,11-13,15H,10H2,(H,22,27)(H,23,24);1-5,7-9,11H,6H2,(H,15,17).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-chloro-1-methyl-3-phenylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-5-phenyl-1,2-thiazole-4-carboxamide;3-(1H-benzimidazol-2-yl)-N-(1-oxo-3-phenylpropan-2-yl)imidazole-4-carboxamide;5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-2-phenyl-1H-benzimidazole-4-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-chloro-1-methyl-3-phenylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-5-phenyl-1,2-thiazole-4-carboxamide;3-(1H-benzimidazol-2-yl)-N-(1-oxo-3-phenylpropan-2-yl)imidazole-4-carboxamide;5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-2-phenyl-1H-benzimidazole-4-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 2183.90 g/mol, XLogP of 15.07, 40 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-chloro-1-methyl-3-phenylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-5-phenyl-1,2-thiazole-4-carboxamide;3-(1H-benzimidazol-2-yl)-N-(1-oxo-3-phenylpropan-2-yl)imidazole-4-carboxamide;5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-2-phenyl-1H-benzimidazole-4-carboxamide;N-(1-oxo-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 158491762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).