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

C26H19F2N5OS2 — CID 71225035

IUPAC[(8S)-3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESC[C@H]1c2nnc(-c3csc(-c4ccc(F)cc4F)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C26H19F2N5OS2/c1-15-23-30-31-24(21-14-36-25(29-21)19-9-8-18(27)13-20(19)28)33(23)11-10-32(15)26(34)17-6-4-16(5-7-17)22-3-2-12-35-22/h2-9,12-15H,10-11H2,1H3/t15-/m0/s1
InChIKeyZSIQAOCNFRWDNJ-HNNXBMFYSA-N
MW519.60 g/mol
LogP6.29
Rot. Bonds4

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

[(8S)-3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (PubChem CID 71225035) has the molecular formula C26H19F2N5OS2 and a molecular weight of 519.60 g/mol. Its IUPAC name is [(8S)-3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(8S)-3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
PubChem CID71225035
Molecular FormulaC26H19F2N5OS2
Molecular Weight519.60 g/mol
Exact Mass519.10
IUPAC Name[(8S)-3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESC[C@H]1c2nnc(-c3csc(-c4ccc(F)cc4F)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C26H19F2N5OS2/c1-15-23-30-31-24(21-14-36-25(29-21)19-9-8-18(27)13-20(19)28)33(23)11-10-32(15)26(34)17-6-4-16(5-7-17)22-3-2-12-35-22/h2-9,12-15H,10-11H2,1H3/t15-/m0/s1
InChIKeyZSIQAOCNFRWDNJ-HNNXBMFYSA-N
XLogP6.29
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(8S)-3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The IUPAC name of [(8S)-3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (CID 71225035) is [(8S)-3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-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 [(8S)-3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [(8S)-3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is C[C@H]1c2nnc(-c3csc(-c4ccc(F)cc4F)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1.
What is the InChIKey of [(8S)-3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The InChIKey is ZSIQAOCNFRWDNJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H19F2N5OS2/c1-15-23-30-31-24(21-14-36-25(29-21)19-9-8-18(27)13-20(19)28)33(23)11-10-32(15)26(34)17-6-4-16(5-7-17)22-3-2-12-35-22/h2-9,12-15H,10-11H2,1H3/t15-/m0/s1.
What are the key properties of [(8S)-3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
[(8S)-3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone has a molecular weight of 519.60 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 71225035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).