3-methyl-5-[3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)phenyl]-1,3,4-thiadiazol-2-one

C20H20N6O2S2 — CID 67348684

IUPAC3-methyl-5-[3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)phenyl]-1,3,4-thiadiazol-2-one
SMILESCSc1ncc2c(n1)N1CCCC1CN(c1cccc(-c3nn(C)c(=O)s3)c1)C2=O
InChIInChI=1S/C20H20N6O2S2/c1-24-20(28)30-17(23-24)12-5-3-6-13(9-12)26-11-14-7-4-8-25(14)16-15(18(26)27)10-21-19(22-16)29-2/h3,5-6,9-10,14H,4,7-8,11H2,1-2H3
InChIKeyIKQLWMULKDYTRQ-UHFFFAOYSA-N
MW440.55 g/mol
LogP2.65
Rot. Bonds3

About 3-methyl-5-[3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)phenyl]-1,3,4-thiadiazol-2-one

3-methyl-5-[3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)phenyl]-1,3,4-thiadiazol-2-one (PubChem CID 67348684) has the molecular formula C20H20N6O2S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-methyl-5-[3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)phenyl]-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)phenyl]-1,3,4-thiadiazol-2-one
PubChem CID67348684
Molecular FormulaC20H20N6O2S2
Molecular Weight440.55 g/mol
Exact Mass440.11
IUPAC Name3-methyl-5-[3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)phenyl]-1,3,4-thiadiazol-2-one
SMILESCSc1ncc2c(n1)N1CCCC1CN(c1cccc(-c3nn(C)c(=O)s3)c1)C2=O
InChIInChI=1S/C20H20N6O2S2/c1-24-20(28)30-17(23-24)12-5-3-6-13(9-12)26-11-14-7-4-8-25(14)16-15(18(26)27)10-21-19(22-16)29-2/h3,5-6,9-10,14H,4,7-8,11H2,1-2H3
InChIKeyIKQLWMULKDYTRQ-UHFFFAOYSA-N
XLogP2.65
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)phenyl]-1,3,4-thiadiazol-2-one?
The IUPAC name of 3-methyl-5-[3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)phenyl]-1,3,4-thiadiazol-2-one (CID 67348684) is 3-methyl-5-[3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)phenyl]-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 3-methyl-5-[3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)phenyl]-1,3,4-thiadiazol-2-one?
The canonical SMILES for 3-methyl-5-[3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)phenyl]-1,3,4-thiadiazol-2-one is CSc1ncc2c(n1)N1CCCC1CN(c1cccc(-c3nn(C)c(=O)s3)c1)C2=O.
What is the InChIKey of 3-methyl-5-[3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)phenyl]-1,3,4-thiadiazol-2-one?
The InChIKey is IKQLWMULKDYTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S2/c1-24-20(28)30-17(23-24)12-5-3-6-13(9-12)26-11-14-7-4-8-25(14)16-15(18(26)27)10-21-19(22-16)29-2/h3,5-6,9-10,14H,4,7-8,11H2,1-2H3.
What are the key properties of 3-methyl-5-[3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)phenyl]-1,3,4-thiadiazol-2-one?
3-methyl-5-[3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)phenyl]-1,3,4-thiadiazol-2-one has a molecular weight of 440.55 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)phenyl]-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 67348684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).