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

C18H17N5O3S — CID 153386001

IUPACN-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-5-methyl-1-pyridin-2-ylimidazole-2-carboxamide
SMILESCc1cnc(C(=O)NC(Cc2cccs2)C(=O)C(N)=O)n1-c1ccccn1
InChIInChI=1S/C18H17N5O3S/c1-11-10-21-17(23(11)14-6-2-3-7-20-14)18(26)22-13(15(24)16(19)25)9-12-5-4-8-27-12/h2-8,10,13H,9H2,1H3,(H2,19,25)(H,22,26)
InChIKeyCWDCRWMLWLWINM-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.03
Rot. Bonds7

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

N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-5-methyl-1-pyridin-2-ylimidazole-2-carboxamide (PubChem CID 153386001) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-5-methyl-1-pyridin-2-ylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-5-methyl-1-pyridin-2-ylimidazole-2-carboxamide
PubChem CID153386001
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC NameN-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-5-methyl-1-pyridin-2-ylimidazole-2-carboxamide
SMILESCc1cnc(C(=O)NC(Cc2cccs2)C(=O)C(N)=O)n1-c1ccccn1
InChIInChI=1S/C18H17N5O3S/c1-11-10-21-17(23(11)14-6-2-3-7-20-14)18(26)22-13(15(24)16(19)25)9-12-5-4-8-27-12/h2-8,10,13H,9H2,1H3,(H2,19,25)(H,22,26)
InChIKeyCWDCRWMLWLWINM-UHFFFAOYSA-N
XLogP1.03
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-phenylbutan-2-yl)-5-methyl-1-pyridin-2-ylimidazole-2-carboxamide
CID 153484149
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-2-ylbutan-2-yl)-4-pyridin-2-yl-1,2-thiazole-5-carboxamide
CID 153386125
3-[(5-methyl-1-pyridin-2-ylimidazol-2-yl)oxyamino]-2-oxo-4-phenylbutanamide
CID 153385475
N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385785
N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide
CID 153385571
N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 66720117
N-[4-amino-3,4-dioxo-1-(1,3-thiazol-2-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153386185
N-(4-amino-1-furo[2,3-b]pyridin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385659
N-(4-amino-3,4-dioxo-1-pyrrol-1-ylbutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 148718501
N-[4-amino-3,4-dioxo-1-(1,2-thiazol-5-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153386313
N-(4-amino-1-indolizin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 153483974

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-5-methyl-1-pyridin-2-ylimidazole-2-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-5-methyl-1-pyridin-2-ylimidazole-2-carboxamide (CID 153386001) is N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-5-methyl-1-pyridin-2-ylimidazole-2-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-5-methyl-1-pyridin-2-ylimidazole-2-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-5-methyl-1-pyridin-2-ylimidazole-2-carboxamide is Cc1cnc(C(=O)NC(Cc2cccs2)C(=O)C(N)=O)n1-c1ccccn1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-5-methyl-1-pyridin-2-ylimidazole-2-carboxamide?
The InChIKey is CWDCRWMLWLWINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-11-10-21-17(23(11)14-6-2-3-7-20-14)18(26)22-13(15(24)16(19)25)9-12-5-4-8-27-12/h2-8,10,13H,9H2,1H3,(H2,19,25)(H,22,26).
What are the key properties of N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-5-methyl-1-pyridin-2-ylimidazole-2-carboxamide?
N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-5-methyl-1-pyridin-2-ylimidazole-2-carboxamide has a molecular weight of 383.43 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-5-methyl-1-pyridin-2-ylimidazole-2-carboxamide is sourced from PubChem (CID 153386001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).