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

C21H19N5OS2 — CID 71549637

IUPAC[(8R)-8-methyl-3-(4-methyl-1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESCc1csc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIInChI=1S/C21H19N5OS2/c1-13-12-29-20(22-13)19-24-23-18-14(2)25(9-10-26(18)19)21(27)16-7-5-15(6-8-16)17-4-3-11-28-17/h3-8,11-12,14H,9-10H2,1-2H3/t14-/m1/s1
InChIKeyWZHKQWSHHGMARO-CQSZACIVSA-N
MW421.55 g/mol
LogP4.66
Rot. Bonds3

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

[(8R)-8-methyl-3-(4-methyl-1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (PubChem CID 71549637) has the molecular formula C21H19N5OS2 and a molecular weight of 421.55 g/mol. Its IUPAC name is [(8R)-8-methyl-3-(4-methyl-1,3-thiazol-2-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-(4-methyl-1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
PubChem CID71549637
Molecular FormulaC21H19N5OS2
Molecular Weight421.55 g/mol
Exact Mass421.10
IUPAC Name[(8R)-8-methyl-3-(4-methyl-1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESCc1csc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIInChI=1S/C21H19N5OS2/c1-13-12-29-20(22-13)19-24-23-18-14(2)25(9-10-26(18)19)21(27)16-7-5-15(6-8-16)17-4-3-11-28-17/h3-8,11-12,14H,9-10H2,1-2H3/t14-/m1/s1
InChIKeyWZHKQWSHHGMARO-CQSZACIVSA-N
XLogP4.66
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(8R)-8-methyl-3-(4-methyl-1,3-thiazol-2-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-(4-methyl-1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (CID 71549637) is [(8R)-8-methyl-3-(4-methyl-1,3-thiazol-2-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-(4-methyl-1,3-thiazol-2-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-(4-methyl-1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is Cc1csc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1.
What is the InChIKey of [(8R)-8-methyl-3-(4-methyl-1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The InChIKey is WZHKQWSHHGMARO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19N5OS2/c1-13-12-29-20(22-13)19-24-23-18-14(2)25(9-10-26(18)19)21(27)16-7-5-15(6-8-16)17-4-3-11-28-17/h3-8,11-12,14H,9-10H2,1-2H3/t14-/m1/s1.
What are the key properties of [(8R)-8-methyl-3-(4-methyl-1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
[(8R)-8-methyl-3-(4-methyl-1,3-thiazol-2-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 421.55 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R)-8-methyl-3-(4-methyl-1,3-thiazol-2-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 71549637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).