1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione

C19H18N4O2S — CID 166103473

IUPAC1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione
SMILESO=c1c(=O)n(C2C[C@@H]3C[C@@H]3C2)ccn1Cc1nnc(-c2ccccc2)s1
InChIInChI=1S/C19H18N4O2S/c24-18-19(25)23(15-9-13-8-14(13)10-15)7-6-22(18)11-16-20-21-17(26-16)12-4-2-1-3-5-12/h1-7,13-15H,8-11H2/t13-,14+,15?
InChIKeyCUJKIJBSINJNMQ-YIONKMFJSA-N
MW366.45 g/mol
LogP2.55
Rot. Bonds4

About 1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione

1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione (PubChem CID 166103473) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione.

Molecular Properties

Compound Name1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione
PubChem CID166103473
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione
SMILESO=c1c(=O)n(C2C[C@@H]3C[C@@H]3C2)ccn1Cc1nnc(-c2ccccc2)s1
InChIInChI=1S/C19H18N4O2S/c24-18-19(25)23(15-9-13-8-14(13)10-15)7-6-22(18)11-16-20-21-17(26-16)12-4-2-1-3-5-12/h1-7,13-15H,8-11H2/t13-,14+,15?
InChIKeyCUJKIJBSINJNMQ-YIONKMFJSA-N
XLogP2.55
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione?
The IUPAC name of 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) is 1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione.
What is the SMILES notation for 1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione?
The canonical SMILES for 1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione is O=c1c(=O)n(C2C[C@@H]3C[C@@H]3C2)ccn1Cc1nnc(-c2ccccc2)s1.
What is the InChIKey of 1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione?
The InChIKey is CUJKIJBSINJNMQ-YIONKMFJSA-N. The full InChI is InChI=1S/C19H18N4O2S/c24-18-19(25)23(15-9-13-8-14(13)10-15)7-6-22(18)11-16-20-21-17(26-16)12-4-2-1-3-5-12/h1-7,13-15H,8-11H2/t13-,14+,15?.
What are the key properties of 1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione?
1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione has a molecular weight of 366.45 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyrazine-2,3-dione is sourced from PubChem (CID 166103473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).