1-(1-bicyclo[1.1.1]pentanyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione

C18H16N4O2S — CID 166103775

IUPAC1-(1-bicyclo[1.1.1]pentanyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione
SMILESO=c1c(=O)n(C23CC(C2)C3)ccn1Cc1nnc(-c2ccccc2)s1
InChIInChI=1S/C18H16N4O2S/c23-16-17(24)22(18-8-12(9-18)10-18)7-6-21(16)11-14-19-20-15(25-14)13-4-2-1-3-5-13/h1-7,12H,8-11H2
InChIKeyHEZXJSQEZIPKKT-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.09
Rot. Bonds4

About 1-(1-bicyclo[1.1.1]pentanyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione

1-(1-bicyclo[1.1.1]pentanyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione (PubChem CID 166103775) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 1-(1-bicyclo[1.1.1]pentanyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione.

Molecular Properties

Compound Name1-(1-bicyclo[1.1.1]pentanyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione
PubChem CID166103775
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name1-(1-bicyclo[1.1.1]pentanyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione
SMILESO=c1c(=O)n(C23CC(C2)C3)ccn1Cc1nnc(-c2ccccc2)s1
InChIInChI=1S/C18H16N4O2S/c23-16-17(24)22(18-8-12(9-18)10-18)7-6-21(16)11-14-19-20-15(25-14)13-4-2-1-3-5-13/h1-7,12H,8-11H2
InChIKeyHEZXJSQEZIPKKT-UHFFFAOYSA-N
XLogP2.09
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione
CID 166103473
1-(1-bicyclo[1.1.1]pentanyl)-4-[[6-(3-fluorophenyl)pyridazin-3-yl]methyl]pyrazine-2,3-dione
CID 166103315
2-[(4-cyclopropylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-thiadiazole
CID 154863210
1-(1-methylcyclopropyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione
CID 166103507
1-cyclobutyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione
CID 166103881
4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 176572813
2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethanesulfinic acid
CID 66972699
1-[2-[2-[[4-(1-bicyclo[1.1.1]pentanyl)-2,3-dioxopyrazin-1-yl]methyl]-5-bromo-4-pyridinyl]-1-methylcyclopropyl]-4-prop-2-ynylpyrazine-2,3-dione
CID 166103884
2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
CID 175810036
2,5-diphenyl-1,3,4-thiadiazole;ethane
CID 91287482
2,5-bis(4-phenylphenyl)-1,3,4-thiadiazole
CID 122206222
2-(cyclopropylmethylamino)-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]acetamide;hydrochloride
CID 119816640

Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[1.1.1]pentanyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione?
The IUPAC name of 1-(1-bicyclo[1.1.1]pentanyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione (CID 166103775) is 1-(1-bicyclo[1.1.1]pentanyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione.
What is the SMILES notation for 1-(1-bicyclo[1.1.1]pentanyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione?
The canonical SMILES for 1-(1-bicyclo[1.1.1]pentanyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione is O=c1c(=O)n(C23CC(C2)C3)ccn1Cc1nnc(-c2ccccc2)s1.
What is the InChIKey of 1-(1-bicyclo[1.1.1]pentanyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione?
The InChIKey is HEZXJSQEZIPKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c23-16-17(24)22(18-8-12(9-18)10-18)7-6-21(16)11-14-19-20-15(25-14)13-4-2-1-3-5-13/h1-7,12H,8-11H2.
What are the key properties of 1-(1-bicyclo[1.1.1]pentanyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione?
1-(1-bicyclo[1.1.1]pentanyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione has a molecular weight of 352.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bicyclo[1.1.1]pentanyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione is sourced from PubChem (CID 166103775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).