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

C27H22FN5OS2 — CID 67449907

IUPAC[(8R)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(2-methylthiophen-3-yl)phenyl]methanone
SMILESCc1sccc1-c1ccc(C(=O)N2CCn3c(-c4csc(-c5ccc(F)cc5)n4)nnc3[C@H]2C)cc1
InChIInChI=1S/C27H22FN5OS2/c1-16-24-30-31-25(23-15-36-26(29-23)19-7-9-21(28)10-8-19)33(24)13-12-32(16)27(34)20-5-3-18(4-6-20)22-11-14-35-17(22)2/h3-11,14-16H,12-13H2,1-2H3/t16-/m1/s1
InChIKeyBZYXSFDGJHDHMO-MRXNPFEDSA-N
MW515.64 g/mol
LogP6.46
Rot. Bonds4

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

[(8R)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(2-methylthiophen-3-yl)phenyl]methanone (PubChem CID 67449907) has the molecular formula C27H22FN5OS2 and a molecular weight of 515.64 g/mol. Its IUPAC name is [(8R)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(2-methylthiophen-3-yl)phenyl]methanone.

Molecular Properties

Compound Name[(8R)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(2-methylthiophen-3-yl)phenyl]methanone
PubChem CID67449907
Molecular FormulaC27H22FN5OS2
Molecular Weight515.64 g/mol
Exact Mass515.12
IUPAC Name[(8R)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(2-methylthiophen-3-yl)phenyl]methanone
SMILESCc1sccc1-c1ccc(C(=O)N2CCn3c(-c4csc(-c5ccc(F)cc5)n4)nnc3[C@H]2C)cc1
InChIInChI=1S/C27H22FN5OS2/c1-16-24-30-31-25(23-15-36-26(29-23)19-7-9-21(28)10-8-19)33(24)13-12-32(16)27(34)20-5-3-18(4-6-20)22-11-14-35-17(22)2/h3-11,14-16H,12-13H2,1-2H3/t16-/m1/s1
InChIKeyBZYXSFDGJHDHMO-MRXNPFEDSA-N
XLogP6.46
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(8R)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(2-methylthiophen-3-yl)phenyl]methanone?
The IUPAC name of [(8R)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(2-methylthiophen-3-yl)phenyl]methanone (CID 67449907) is [(8R)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(2-methylthiophen-3-yl)phenyl]methanone.
What is the SMILES notation for [(8R)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(2-methylthiophen-3-yl)phenyl]methanone?
The canonical SMILES for [(8R)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(2-methylthiophen-3-yl)phenyl]methanone is Cc1sccc1-c1ccc(C(=O)N2CCn3c(-c4csc(-c5ccc(F)cc5)n4)nnc3[C@H]2C)cc1.
What is the InChIKey of [(8R)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(2-methylthiophen-3-yl)phenyl]methanone?
The InChIKey is BZYXSFDGJHDHMO-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H22FN5OS2/c1-16-24-30-31-25(23-15-36-26(29-23)19-7-9-21(28)10-8-19)33(24)13-12-32(16)27(34)20-5-3-18(4-6-20)22-11-14-35-17(22)2/h3-11,14-16H,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of [(8R)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(2-methylthiophen-3-yl)phenyl]methanone?
[(8R)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(2-methylthiophen-3-yl)phenyl]methanone has a molecular weight of 515.64 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(2-methylthiophen-3-yl)phenyl]methanone is sourced from PubChem (CID 67449907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).