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

C16H13N5O3S2 — CID 146778445

IUPACN-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-2-yl-1,2,5-thiadiazole-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1cccs1)NC(=O)c1nsnc1-c1ccccn1
InChIInChI=1S/C16H13N5O3S2/c17-15(23)14(22)11(8-9-4-3-7-25-9)19-16(24)13-12(20-26-21-13)10-5-1-2-6-18-10/h1-7,11H,8H2,(H2,17,23)(H,19,24)
InChIKeyRTELPSKDMCCQEG-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-2-yl-1,2,5-thiadiazole-3-carboxamide

N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-2-yl-1,2,5-thiadiazole-3-carboxamide (PubChem CID 146778445) 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-2-yl-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-2-yl-1,2,5-thiadiazole-3-carboxamide
PubChem CID146778445
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-2-yl-1,2,5-thiadiazole-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1cccs1)NC(=O)c1nsnc1-c1ccccn1
InChIInChI=1S/C16H13N5O3S2/c17-15(23)14(22)11(8-9-4-3-7-25-9)19-16(24)13-12(20-26-21-13)10-5-1-2-6-18-10/h1-7,11H,8H2,(H2,17,23)(H,19,24)
InChIKeyRTELPSKDMCCQEG-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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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-2-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-2-yl-1,2,5-thiadiazole-3-carboxamide (CID 146778445) is N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-2-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-2-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-2-yl-1,2,5-thiadiazole-3-carboxamide is NC(=O)C(=O)C(Cc1cccs1)NC(=O)c1nsnc1-c1ccccn1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-2-yl-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is RTELPSKDMCCQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S2/c17-15(23)14(22)11(8-9-4-3-7-25-9)19-16(24)13-12(20-26-21-13)10-5-1-2-6-18-10/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-2-yl-1,2,5-thiadiazole-3-carboxamide?
N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-2-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-2-yl-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 146778445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).