N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide

C16H13N5O3S2 — CID 153385571

IUPACN-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1cccs1)NC(=O)c1nsnc1-c1ccncc1
InChIInChI=1S/C16H13N5O3S2/c17-15(23)14(22)11(8-10-2-1-7-25-10)19-16(24)13-12(20-26-21-13)9-3-5-18-6-4-9/h1-7,11H,8H2,(H2,17,23)(H,19,24)
InChIKeyIJCVSIYBOPPYLI-UHFFFAOYSA-N
MW387.45 g/mol
LogP1.06
Rot. Bonds7

About N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide

N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide (PubChem CID 153385571) has the molecular formula C16H13N5O3S2 and a molecular weight of 387.45 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide
PubChem CID153385571
Molecular FormulaC16H13N5O3S2
Molecular Weight387.45 g/mol
Exact Mass387.05
IUPAC NameN-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1cccs1)NC(=O)c1nsnc1-c1ccncc1
InChIInChI=1S/C16H13N5O3S2/c17-15(23)14(22)11(8-10-2-1-7-25-10)19-16(24)13-12(20-26-21-13)9-3-5-18-6-4-9/h1-7,11H,8H2,(H2,17,23)(H,19,24)
InChIKeyIJCVSIYBOPPYLI-UHFFFAOYSA-N
XLogP1.06
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 51.06
H-Bond Donors ≤ 52
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-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-4-yl-1,2,5-thiadiazole-3-carboxamide
CID 147196611
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide
CID 134397603
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
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-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-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-thiophen-2-ylbutan-2-yl)-5-methyl-1-pyridin-2-ylimidazole-2-carboxamide
CID 153386001
N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-2-yl-1,2-thiazole-5-carboxamide
CID 153386125
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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide (CID 153385571) is N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide is NC(=O)C(=O)C(Cc1cccs1)NC(=O)c1nsnc1-c1ccncc1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is IJCVSIYBOPPYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S2/c17-15(23)14(22)11(8-10-2-1-7-25-10)19-16(24)13-12(20-26-21-13)9-3-5-18-6-4-9/h1-7,11H,8H2,(H2,17,23)(H,19,24).
What are the key properties of N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide?
N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 387.45 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 153385571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).