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

C19H18N4O3S — CID 149276444

IUPACN-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-2-methyl-3-phenylimidazole-4-carboxamide
SMILESCc1ncc(C(=O)NC(Cc2ccsc2)C(=O)C(N)=O)n1-c1ccccc1
InChIInChI=1S/C19H18N4O3S/c1-12-21-10-16(23(12)14-5-3-2-4-6-14)19(26)22-15(17(24)18(20)25)9-13-7-8-27-11-13/h2-8,10-11,15H,9H2,1H3,(H2,20,25)(H,22,26)
InChIKeyXSCKSGPWNFTYFH-UHFFFAOYSA-N
MW382.45 g/mol
LogP1.64
Rot. Bonds7

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

N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-2-methyl-3-phenylimidazole-4-carboxamide (PubChem CID 149276444) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-2-methyl-3-phenylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-2-methyl-3-phenylimidazole-4-carboxamide
PubChem CID149276444
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC NameN-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-2-methyl-3-phenylimidazole-4-carboxamide
SMILESCc1ncc(C(=O)NC(Cc2ccsc2)C(=O)C(N)=O)n1-c1ccccc1
InChIInChI=1S/C19H18N4O3S/c1-12-21-10-16(23(12)14-5-3-2-4-6-14)19(26)22-15(17(24)18(20)25)9-13-7-8-27-11-13/h2-8,10-11,15H,9H2,1H3,(H2,20,25)(H,22,26)
InChIKeyXSCKSGPWNFTYFH-UHFFFAOYSA-N
XLogP1.64
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-2-methyl-3-pyridin-4-ylimidazole-4-carboxamide
CID 153385922
N-[4-amino-1-(1-benzofuran-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-phenylimidazole-4-carboxamide
CID 153385382
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-methyl-3-(1H-pyrrol-2-yl)imidazole-4-carboxamide
CID 153386249
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-3-ylbutan-2-yl)-5-pyridin-2-yl-1,2-thiazole-4-carboxamide
CID 147899427
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenyltriazole-4-carboxamide
CID 142753841
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-1-indolizin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 153483974
N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-4-pyridin-2-yl-1,2,5-thiadiazole-3-carboxamide
CID 153385303
ethyl 2-methyl-3-phenylimidazole-4-carboxylate
CID 134397442
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-[1-amino-5-(furan-3-yl)-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385833

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-2-methyl-3-phenylimidazole-4-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-2-methyl-3-phenylimidazole-4-carboxamide (CID 149276444) is N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-2-methyl-3-phenylimidazole-4-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-2-methyl-3-phenylimidazole-4-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-2-methyl-3-phenylimidazole-4-carboxamide is Cc1ncc(C(=O)NC(Cc2ccsc2)C(=O)C(N)=O)n1-c1ccccc1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-2-methyl-3-phenylimidazole-4-carboxamide?
The InChIKey is XSCKSGPWNFTYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-12-21-10-16(23(12)14-5-3-2-4-6-14)19(26)22-15(17(24)18(20)25)9-13-7-8-27-11-13/h2-8,10-11,15H,9H2,1H3,(H2,20,25)(H,22,26).
What are the key properties of N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-2-methyl-3-phenylimidazole-4-carboxamide?
N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-2-methyl-3-phenylimidazole-4-carboxamide has a molecular weight of 382.45 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-2-methyl-3-phenylimidazole-4-carboxamide is sourced from PubChem (CID 149276444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).