N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-indazol-1-yl-1,3-thiazole-5-carboxamide

C21H17N5O3S — CID 134396771

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-indazol-1-yl-1,3-thiazole-5-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1scnc1-n1ncc2ccccc21
InChIInChI=1S/C21H17N5O3S/c22-19(28)17(27)15(10-13-6-2-1-3-7-13)25-21(29)18-20(23-12-30-18)26-16-9-5-4-8-14(16)11-24-26/h1-9,11-12,15H,10H2,(H2,22,28)(H,25,29)
InChIKeyBUXCBFWZMNCMPI-UHFFFAOYSA-N
MW419.47 g/mol
LogP1.88
Rot. Bonds7

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-indazol-1-yl-1,3-thiazole-5-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-indazol-1-yl-1,3-thiazole-5-carboxamide (PubChem CID 134396771) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-indazol-1-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-indazol-1-yl-1,3-thiazole-5-carboxamide
PubChem CID134396771
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-indazol-1-yl-1,3-thiazole-5-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1scnc1-n1ncc2ccccc21
InChIInChI=1S/C21H17N5O3S/c22-19(28)17(27)15(10-13-6-2-1-3-7-13)25-21(29)18-20(23-12-30-18)26-16-9-5-4-8-14(16)11-24-26/h1-9,11-12,15H,10H2,(H2,22,28)(H,25,29)
InChIKeyBUXCBFWZMNCMPI-UHFFFAOYSA-N
XLogP1.88
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluoro-1-phenylpyrazole-5-carboxamide
CID 142753568
N-(4-amino-3,4-dioxo-1-pyridin-4-ylbutan-2-yl)-4-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 152855471
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)-1-methyl-4-phenylpyrazole-5-carboxamide
CID 134396938
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 142753650
2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-phenylpropanoic acid
CID 18072824
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenyltriazole-4-carboxamide
CID 142753841
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 134397038
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(1-benzothiophen-3-yl)-1-methylpyrazole-4-carboxamide
CID 153484023
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-benzyl-1-methylpyrazole-4-carboxamide
CID 134396806
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)-1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide
CID 142317186

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-indazol-1-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-indazol-1-yl-1,3-thiazole-5-carboxamide (CID 134396771) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-indazol-1-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-indazol-1-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-indazol-1-yl-1,3-thiazole-5-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1scnc1-n1ncc2ccccc21.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-indazol-1-yl-1,3-thiazole-5-carboxamide?
The InChIKey is BUXCBFWZMNCMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c22-19(28)17(27)15(10-13-6-2-1-3-7-13)25-21(29)18-20(23-12-30-18)26-16-9-5-4-8-14(16)11-24-26/h1-9,11-12,15H,10H2,(H2,22,28)(H,25,29).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-indazol-1-yl-1,3-thiazole-5-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-indazol-1-yl-1,3-thiazole-5-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-indazol-1-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 134396771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).