N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide

C21H19N3O3S — CID 142753650

IUPACN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccccc2)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)s1
InChIInChI=1S/C21H19N3O3S/c1-13-23-17(15-10-6-3-7-11-15)19(28-13)21(27)24-16(18(25)20(22)26)12-14-8-4-2-5-9-14/h2-11,16H,12H2,1H3,(H2,22,26)(H,24,27)/t16-/m0/s1
InChIKeyDJZYJHVZXCHISE-INIZCTEOSA-N
MW393.47 g/mol
LogP2.51
Rot. Bonds7

About N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 142753650) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
PubChem CID142753650
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccccc2)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)s1
InChIInChI=1S/C21H19N3O3S/c1-13-23-17(15-10-6-3-7-11-15)19(28-13)21(27)24-16(18(25)20(22)26)12-14-8-4-2-5-9-14/h2-11,16H,12H2,1H3,(H2,22,26)(H,24,27)/t16-/m0/s1
InChIKeyDJZYJHVZXCHISE-INIZCTEOSA-N
XLogP2.51
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 134397788
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide
CID 134397603
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 134396739
N-(1-hydroxy-4-methylpentan-2-yl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 118917738
N-(1-cyclopropylethyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 17466495
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 68727023
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-phenylbenzamide
CID 54553924
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-methyl-5-phenyl-1,3-oxazole-4-carboxamide
CID 142317072
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenyl-1-propan-2-ylpyrazole-4-carboxamide
CID 142753522
N-(3-aminopropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 119404834
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-methyl-2-phenylimidazole-1-carboxamide
CID 153484005
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 134396763

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide (CID 142753650) is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccccc2)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)s1.
What is the InChIKey of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is DJZYJHVZXCHISE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-13-23-17(15-10-6-3-7-11-15)19(28-13)21(27)24-16(18(25)20(22)26)12-14-8-4-2-5-9-14/h2-11,16H,12H2,1H3,(H2,22,26)(H,24,27)/t16-/m0/s1.
What are the key properties of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide?
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 142753650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).