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

C18H15N7O3S — CID 153385867

IUPACN-[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
SMILESNC(=O)C(=O)C(Cc1c[nH]c2cc[nH]c12)NC(=O)c1nsnc1-c1ccccn1
InChIInChI=1S/C18H15N7O3S/c19-17(27)16(26)12(7-9-8-22-11-4-6-21-13(9)11)23-18(28)15-14(24-29-25-15)10-3-1-2-5-20-10/h1-6,8,12,21-22H,7H2,(H2,19,27)(H,23,28)
InChIKeyYSKOZSDSJRWECH-UHFFFAOYSA-N
MW409.43 g/mol
LogP0.81
Rot. Bonds7

About 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

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 (PubChem CID 153385867) has the molecular formula C18H15N7O3S and a molecular weight of 409.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID153385867
Molecular FormulaC18H15N7O3S
Molecular Weight409.43 g/mol
Exact Mass409.10
IUPAC NameN-[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
SMILESNC(=O)C(=O)C(Cc1c[nH]c2cc[nH]c12)NC(=O)c1nsnc1-c1ccccn1
InChIInChI=1S/C18H15N7O3S/c19-17(27)16(26)12(7-9-8-22-11-4-6-21-13(9)11)23-18(28)15-14(24-29-25-15)10-3-1-2-5-20-10/h1-6,8,12,21-22H,7H2,(H2,19,27)(H,23,28)
InChIKeyYSKOZSDSJRWECH-UHFFFAOYSA-N
XLogP0.81
TPSA159.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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-thiophen-2-ylbutan-2-yl)-4-pyridin-2-yl-1,2,5-thiadiazole-3-carboxamide
CID 146778445
N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-4-pyridin-2-yl-1,2,5-thiadiazole-3-carboxamide
CID 153385303
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-(1,3-thiazol-5-yl)butan-2-yl]-4-pyridin-2-yl-1,2,5-thiadiazole-3-carboxamide
CID 147165549
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
3-[[(Z,2Z)-4-amino-2-pyridin-2-yliminobut-3-enoyl]amino]-4-(1,4-dihydropyrrolo[3,2-b]pyrrol-6-yl)-2-oxobutanamide
CID 153386236
N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 153483969
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-(1H-pyrrol-2-yl)butan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide
CID 147054726
N-(4-amino-3,4-dioxo-1-pyridin-2-ylbutan-2-yl)-4-pyridin-3-yl-1,2,5-thiadiazole-3-carboxamide
CID 146713405

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)C(=O)C(Cc1c[nH]c2cc[nH]c12)NC(=O)c1nsnc1-c1ccccn1.
What is the InChIKey of 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?
The InChIKey is YSKOZSDSJRWECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O3S/c19-17(27)16(26)12(7-9-8-22-11-4-6-21-13(9)11)23-18(28)15-14(24-29-25-15)10-3-1-2-5-20-10/h1-6,8,12,21-22H,7H2,(H2,19,27)(H,23,28).
What are the key properties of 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?
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 has a molecular weight of 409.43 g/mol, XLogP of 0.81, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153385867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).