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

C20H16ClN3O3S — CID 142753746

IUPACN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-5-phenyl-1,2-thiazole-4-carboxamide
SMILESNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1c(Cl)nsc1-c1ccccc1
InChIInChI=1S/C20H16ClN3O3S/c21-18-15(17(28-24-18)13-9-5-2-6-10-13)20(27)23-14(16(25)19(22)26)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H2,22,26)(H,23,27)/t14-/m0/s1
InChIKeyMOOOKPOCJGTRPL-AWEZNQCLSA-N
MW413.89 g/mol
LogP2.86
Rot. Bonds7

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

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-5-phenyl-1,2-thiazole-4-carboxamide (PubChem CID 142753746) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-5-phenyl-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-5-phenyl-1,2-thiazole-4-carboxamide
PubChem CID142753746
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-5-phenyl-1,2-thiazole-4-carboxamide
SMILESNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1c(Cl)nsc1-c1ccccc1
InChIInChI=1S/C20H16ClN3O3S/c21-18-15(17(28-24-18)13-9-5-2-6-10-13)20(27)23-14(16(25)19(22)26)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H2,22,26)(H,23,27)/t14-/m0/s1
InChIKeyMOOOKPOCJGTRPL-AWEZNQCLSA-N
XLogP2.86
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 52.86
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)-3-chloro-4-pyridin-2-yl-1,2-thiazole-5-carboxamide
CID 148993865
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide
CID 134397603
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)-5-phenyl-1,3-oxazole-4-carboxamide
CID 134397018
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 134397788
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 142753650
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-bromobenzamide
CID 162475674
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-1-phenylpyrazole-5-carboxamide
CID 142753520
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenylfuran-2-carboxamide
CID 142753560
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide
CID 153386297
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-1-cyclopropyl-3-phenylpyrazole-4-carboxamide
CID 142753814

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-5-phenyl-1,2-thiazole-4-carboxamide?
The IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-5-phenyl-1,2-thiazole-4-carboxamide (CID 142753746) is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-5-phenyl-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-5-phenyl-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-5-phenyl-1,2-thiazole-4-carboxamide is NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1c(Cl)nsc1-c1ccccc1.
What is the InChIKey of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-5-phenyl-1,2-thiazole-4-carboxamide?
The InChIKey is MOOOKPOCJGTRPL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c21-18-15(17(28-24-18)13-9-5-2-6-10-13)20(27)23-14(16(25)19(22)26)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H2,22,26)(H,23,27)/t14-/m0/s1.
What are the key properties of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-5-phenyl-1,2-thiazole-4-carboxamide?
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-5-phenyl-1,2-thiazole-4-carboxamide has a molecular weight of 413.89 g/mol, XLogP of 2.86, 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]-3-chloro-5-phenyl-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 142753746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).