N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-4-pyrimidin-4-yl-1,2,5-thiadiazole-3-carboxamide

C19H15N7O3S — CID 153484142

IUPACN-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-4-pyrimidin-4-yl-1,2,5-thiadiazole-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1nsnc1-c1ccncn1
InChIInChI=1S/C19H15N7O3S/c20-18(28)17(27)14(7-10-8-22-12-4-2-1-3-11(10)12)24-19(29)16-15(25-30-26-16)13-5-6-21-9-23-13/h1-6,8-9,14,22H,7H2,(H2,20,28)(H,24,29)
InChIKeyCJGNWXRDUAFDQB-UHFFFAOYSA-N
MW421.44 g/mol
LogP0.87
Rot. Bonds7

About N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-4-pyrimidin-4-yl-1,2,5-thiadiazole-3-carboxamide

N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-4-pyrimidin-4-yl-1,2,5-thiadiazole-3-carboxamide (PubChem CID 153484142) has the molecular formula C19H15N7O3S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-4-pyrimidin-4-yl-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-4-pyrimidin-4-yl-1,2,5-thiadiazole-3-carboxamide
PubChem CID153484142
Molecular FormulaC19H15N7O3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC NameN-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-4-pyrimidin-4-yl-1,2,5-thiadiazole-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1nsnc1-c1ccncn1
InChIInChI=1S/C19H15N7O3S/c20-18(28)17(27)14(7-10-8-22-12-4-2-1-3-11(10)12)24-19(29)16-15(25-30-26-16)13-5-6-21-9-23-13/h1-6,8-9,14,22H,7H2,(H2,20,28)(H,24,29)
InChIKeyCJGNWXRDUAFDQB-UHFFFAOYSA-N
XLogP0.87
TPSA156.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-3-methyl-4-pyridin-2-yl-1,2-thiazole-5-carboxamide
CID 153386267
N-[4-amino-3,4-dioxo-1-(1,3-thiazol-2-yl)butan-2-yl]-4-pyridin-2-yl-1,2,5-thiadiazole-3-carboxamide
CID 147907616
N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-2-yl-1,2,5-thiadiazole-3-carboxamide
CID 146778445
N-[4-amino-1-(1,2-oxazol-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,2,5-thiadiazole-3-carboxamide
CID 153385512
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide
CID 134397603
N-[4-amino-1-(1-methylpyrrol-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,2,5-thiadiazole-3-carboxamide
CID 147878190
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
N-(4-amino-3,4-dioxo-1-pyridin-2-ylbutan-2-yl)-4-pyridin-3-yl-1,2,5-thiadiazole-3-carboxamide
CID 146713405
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
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

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-4-pyrimidin-4-yl-1,2,5-thiadiazole-3-carboxamide?
The IUPAC name of 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) is N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-4-pyrimidin-4-yl-1,2,5-thiadiazole-3-carboxamide.
What is the SMILES notation for N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-4-pyrimidin-4-yl-1,2,5-thiadiazole-3-carboxamide?
The canonical SMILES for N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-4-pyrimidin-4-yl-1,2,5-thiadiazole-3-carboxamide is NC(=O)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1nsnc1-c1ccncn1.
What is the InChIKey of N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-4-pyrimidin-4-yl-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is CJGNWXRDUAFDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O3S/c20-18(28)17(27)14(7-10-8-22-12-4-2-1-3-11(10)12)24-19(29)16-15(25-30-26-16)13-5-6-21-9-23-13/h1-6,8-9,14,22H,7H2,(H2,20,28)(H,24,29).
What are the key properties of N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-4-pyrimidin-4-yl-1,2,5-thiadiazole-3-carboxamide?
N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-4-pyrimidin-4-yl-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 421.44 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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]-4-pyrimidin-4-yl-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 153484142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).