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;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

C100H91ClN16O13S2 — CID 167673945

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;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)c1cncs1
InChIInChI=1S/C23H19N3O2.C22H22N4O3.C21H19ClN4O3.C21H19N3O3S.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;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);1-5,7-9,11H,6H2,(H,15,17)
InChIKeyUNTZSNUFFHVXGI-UHFFFAOYSA-N
MW1824.51 g/mol
LogP12.78
Rot. Bonds34

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;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;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 167673945) has the molecular formula C100H91ClN16O13S2 and a molecular weight of 1824.51 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;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;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 CID167673945
Molecular FormulaC100H91ClN16O13S2
Molecular Weight1824.51 g/mol
Exact Mass1822.61
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;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)c1cncs1
InChIInChI=1S/C23H19N3O2.C22H22N4O3.C21H19ClN4O3.C21H19N3O3S.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;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);1-5,7-9,11H,6H2,(H,15,17)
InChIKeyUNTZSNUFFHVXGI-UHFFFAOYSA-N
XLogP12.78
TPSA429.25 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds34
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001824.51
LogP ≤ 512.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

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;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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Related Compounds

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(1H-benzimidazol-2-yl)-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-indazol-2-yl-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-4-phenylfuran-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxamide;N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-1-methyl-3-phenylpyrazole-4-carboxamide
CID 158516024
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
5-chloro-1,3-dimethyl-4-propan-2-ylpyrazole;2,5-dimethyl-4-propan-2-yl-1,3-oxazole;1,3-dimethyl-5-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-2-propan-2-yl-1,3-thiazole;4-methyl-5-propan-2-yl-1,3-thiazole;1-phenyl-5-propan-2-ylpyrazole;bis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-ylcyclopenta-1,3-diene;bis(2-propan-2-ylfuran);2-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-indole;2-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-2H-pyrrole;5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);5-propan-2-yl-1,3-thiazole;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-ylthiophene;1,3,5-trimethyl-4-propan-2-ylpyrazole
CID 159072304
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[4-(1,3-oxazol-2-yl)-2-pyridinyl]imidazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[5-(1,3-oxazol-2-yl)-2-pyridinyl]imidazole-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 161256010

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;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;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 167673945) 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;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;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;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)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;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 UNTZSNUFFHVXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2.C22H22N4O3.C21H19ClN4O3.C21H19N3O3S.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;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);1-5,7-9,11H,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;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;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 1824.51 g/mol, XLogP of 12.78, 34 rotatable bonds, 8 hydrogen bond donors, and 23 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;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 167673945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).