N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-3-methyl-4-pyridin-2-yl-1,2-thiazole-5-carboxamide

C22H19N5O3S — CID 153386267

IUPACN-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-3-methyl-4-pyridin-2-yl-1,2-thiazole-5-carboxamide
SMILESCc1nsc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)C(N)=O)c1-c1ccccn1
InChIInChI=1S/C22H19N5O3S/c1-12-18(16-8-4-5-9-24-16)20(31-27-12)22(30)26-17(19(28)21(23)29)10-13-11-25-15-7-3-2-6-14(13)15/h2-9,11,17,25H,10H2,1H3,(H2,23,29)(H,26,30)
InChIKeyRYEHRGGJOMETKX-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.39
Rot. Bonds7

About N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-3-methyl-4-pyridin-2-yl-1,2-thiazole-5-carboxamide

N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-3-methyl-4-pyridin-2-yl-1,2-thiazole-5-carboxamide (PubChem CID 153386267) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-3-methyl-4-pyridin-2-yl-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-3-methyl-4-pyridin-2-yl-1,2-thiazole-5-carboxamide
PubChem CID153386267
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC NameN-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-3-methyl-4-pyridin-2-yl-1,2-thiazole-5-carboxamide
SMILESCc1nsc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)C(N)=O)c1-c1ccccn1
InChIInChI=1S/C22H19N5O3S/c1-12-18(16-8-4-5-9-24-16)20(31-27-12)22(30)26-17(19(28)21(23)29)10-13-11-25-15-7-3-2-6-14(13)15/h2-9,11,17,25H,10H2,1H3,(H2,23,29)(H,26,30)
InChIKeyRYEHRGGJOMETKX-UHFFFAOYSA-N
XLogP2.39
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 3674807
ethyl (2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 7033511
N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-4-pyrimidin-4-yl-1,2,5-thiadiazole-3-carboxamide
CID 153484142
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-1-(1,4-dihydropyrrolo[3,2-b]pyrrol-6-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,2,5-thiadiazole-3-carboxamide
CID 153385867
N-[4-amino-3,4-dioxo-1-(1H-pyrrol-3-yl)butan-2-yl]-5-methyl-4-pyridin-2-yl-1H-pyrrole-3-carboxamide
CID 153386322
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 102051767
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
N-[4-amino-3,4-dioxo-1-(1H-pyrrolo[3,2-c]pyridin-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153386083
methyl (2R)-3-(1H-indol-3-yl)-2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoate
CID 38411942
N-[4-amino-3,4-dioxo-1-(1H-thieno[3,4-b]pyrrol-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385834

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-3-methyl-4-pyridin-2-yl-1,2-thiazole-5-carboxamide?
The IUPAC name of N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-3-methyl-4-pyridin-2-yl-1,2-thiazole-5-carboxamide (CID 153386267) is N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-3-methyl-4-pyridin-2-yl-1,2-thiazole-5-carboxamide.
What is the SMILES notation for N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-3-methyl-4-pyridin-2-yl-1,2-thiazole-5-carboxamide?
The canonical SMILES for N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-3-methyl-4-pyridin-2-yl-1,2-thiazole-5-carboxamide is Cc1nsc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)C(N)=O)c1-c1ccccn1.
What is the InChIKey of N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-3-methyl-4-pyridin-2-yl-1,2-thiazole-5-carboxamide?
The InChIKey is RYEHRGGJOMETKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-12-18(16-8-4-5-9-24-16)20(31-27-12)22(30)26-17(19(28)21(23)29)10-13-11-25-15-7-3-2-6-14(13)15/h2-9,11,17,25H,10H2,1H3,(H2,23,29)(H,26,30).
What are the key properties of N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-3-methyl-4-pyridin-2-yl-1,2-thiazole-5-carboxamide?
N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-3-methyl-4-pyridin-2-yl-1,2-thiazole-5-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-3-methyl-4-pyridin-2-yl-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 153386267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).