[(8R)-8-methyl-3-(2-propan-2-yl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone

C23H23N5OS2 — CID 118735355

IUPAC[(8R)-8-methyl-3-(2-propan-2-yl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESCC(C)c1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1
InChIInChI=1S/C23H23N5OS2/c1-14(2)22-24-18(13-31-22)21-26-25-20-15(3)27(10-11-28(20)21)23(29)17-8-6-16(7-9-17)19-5-4-12-30-19/h4-9,12-15H,10-11H2,1-3H3/t15-/m1/s1
InChIKeyRMYVKGFVSAOUKW-OAHLLOKOSA-N
MW449.61 g/mol
LogP5.47
Rot. Bonds4

About [(8R)-8-methyl-3-(2-propan-2-yl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone

[(8R)-8-methyl-3-(2-propan-2-yl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (PubChem CID 118735355) has the molecular formula C23H23N5OS2 and a molecular weight of 449.61 g/mol. Its IUPAC name is [(8R)-8-methyl-3-(2-propan-2-yl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(8R)-8-methyl-3-(2-propan-2-yl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
PubChem CID118735355
Molecular FormulaC23H23N5OS2
Molecular Weight449.61 g/mol
Exact Mass449.13
IUPAC Name[(8R)-8-methyl-3-(2-propan-2-yl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESCC(C)c1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1
InChIInChI=1S/C23H23N5OS2/c1-14(2)22-24-18(13-31-22)21-26-25-20-15(3)27(10-11-28(20)21)23(29)17-8-6-16(7-9-17)19-5-4-12-30-19/h4-9,12-15H,10-11H2,1-3H3/t15-/m1/s1
InChIKeyRMYVKGFVSAOUKW-OAHLLOKOSA-N
XLogP5.47
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.61
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(8R)-8-methyl-3-(2-propan-2-yl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(8R)-8-methyl-3-(2-propan-2-yl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The IUPAC name of [(8R)-8-methyl-3-(2-propan-2-yl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (CID 118735355) is [(8R)-8-methyl-3-(2-propan-2-yl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [(8R)-8-methyl-3-(2-propan-2-yl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [(8R)-8-methyl-3-(2-propan-2-yl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is CC(C)c1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1.
What is the InChIKey of [(8R)-8-methyl-3-(2-propan-2-yl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The InChIKey is RMYVKGFVSAOUKW-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23N5OS2/c1-14(2)22-24-18(13-31-22)21-26-25-20-15(3)27(10-11-28(20)21)23(29)17-8-6-16(7-9-17)19-5-4-12-30-19/h4-9,12-15H,10-11H2,1-3H3/t15-/m1/s1.
What are the key properties of [(8R)-8-methyl-3-(2-propan-2-yl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
[(8R)-8-methyl-3-(2-propan-2-yl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone has a molecular weight of 449.61 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R)-8-methyl-3-(2-propan-2-yl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 118735355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).