6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]diazinan-3-one

C21H22FN7O2S — CID 155295511

IUPAC6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]diazinan-3-one
SMILESCC1CN(C(=O)c2cc(CC3CCC(=O)NN3)ccc2F)Cc2nnc(-c3nccs3)n21
InChIInChI=1S/C21H22FN7O2S/c1-12-10-28(11-17-25-27-19(29(12)17)20-23-6-7-32-20)21(31)15-9-13(2-4-16(15)22)8-14-3-5-18(30)26-24-14/h2,4,6-7,9,12,14,24H,3,5,8,10-11H2,1H3,(H,26,30)
InChIKeyJDBUVUFRSXMNNS-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.08
Rot. Bonds4

About 6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]diazinan-3-one

6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]diazinan-3-one (PubChem CID 155295511) has the molecular formula C21H22FN7O2S and a molecular weight of 455.52 g/mol. Its IUPAC name is 6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]diazinan-3-one.

Molecular Properties

Compound Name6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]diazinan-3-one
PubChem CID155295511
Molecular FormulaC21H22FN7O2S
Molecular Weight455.52 g/mol
Exact Mass455.15
IUPAC Name6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]diazinan-3-one
SMILESCC1CN(C(=O)c2cc(CC3CCC(=O)NN3)ccc2F)Cc2nnc(-c3nccs3)n21
InChIInChI=1S/C21H22FN7O2S/c1-12-10-28(11-17-25-27-19(29(12)17)20-23-6-7-32-20)21(31)15-9-13(2-4-16(15)22)8-14-3-5-18(30)26-24-14/h2,4,6-7,9,12,14,24H,3,5,8,10-11H2,1H3,(H,26,30)
InChIKeyJDBUVUFRSXMNNS-UHFFFAOYSA-N
XLogP2.08
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]diazinan-3-one with MolForge

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Related Compounds

4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one
CID 155295499
4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one
CID 155295503
4-[[3-[3-(5-chloro-1,3-thiazol-2-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-4H-phthalazin-1-one
CID 155295513
6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4-methylidenepyridazin-3-one
CID 155295517
6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-5-methyl-4-methylidenepyridazin-3-one
CID 155295518
4-[[4-fluoro-3-[(5R)-5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 172407641
N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 2941482
2-fluoro-N-[1-(4-methyl-5-{[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 3454146
2-Fluoro-N-{4-methyl-5-[1-(thiazol-2-ylcarbamoyl)-ethylsulfanyl]-4H-[1,2,4]triazol-3-ylmethyl}-benzamide
CID 6495160
4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 140912465
2-fluoro-N-{[5-{[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl}-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
CID 6500177
4-[[4-fluoro-3-[3-(2-methyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 172464470

Frequently Asked Questions

What is the IUPAC name of 6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]diazinan-3-one?
The IUPAC name of 6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]diazinan-3-one (CID 155295511) is 6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]diazinan-3-one.
What is the SMILES notation for 6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]diazinan-3-one?
The canonical SMILES for 6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]diazinan-3-one is CC1CN(C(=O)c2cc(CC3CCC(=O)NN3)ccc2F)Cc2nnc(-c3nccs3)n21.
What is the InChIKey of 6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]diazinan-3-one?
The InChIKey is JDBUVUFRSXMNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2S/c1-12-10-28(11-17-25-27-19(29(12)17)20-23-6-7-32-20)21(31)15-9-13(2-4-16(15)22)8-14-3-5-18(30)26-24-14/h2,4,6-7,9,12,14,24H,3,5,8,10-11H2,1H3,(H,26,30).
What are the key properties of 6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]diazinan-3-one?
6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]diazinan-3-one has a molecular weight of 455.52 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]diazinan-3-one is sourced from PubChem (CID 155295511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).