[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-(5-methylthiophen-2-yl)phenyl]methanone

C27H22FN5OS2 — CID 53482780

IUPAC[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-(5-methylthiophen-2-yl)phenyl]methanone
SMILESCc1ccc(-c2ccc(C(=O)N3CCn4c(-c5csc(-c6ccc(F)cc6)n5)nnc4C3C)cc2)s1
InChIInChI=1S/C27H22FN5OS2/c1-16-3-12-23(36-16)18-4-6-20(7-5-18)27(34)32-13-14-33-24(17(32)2)30-31-25(33)22-15-35-26(29-22)19-8-10-21(28)11-9-19/h3-12,15,17H,13-14H2,1-2H3
InChIKeyWEBCLTYPAYOZJU-UHFFFAOYSA-N
MW515.64 g/mol
LogP6.46
Rot. Bonds4

About [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-(5-methylthiophen-2-yl)phenyl]methanone

[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-(5-methylthiophen-2-yl)phenyl]methanone (PubChem CID 53482780) has the molecular formula C27H22FN5OS2 and a molecular weight of 515.64 g/mol. Its IUPAC name is [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-(5-methylthiophen-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[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-(5-methylthiophen-2-yl)phenyl]methanone
PubChem CID53482780
Molecular FormulaC27H22FN5OS2
Molecular Weight515.64 g/mol
Exact Mass515.12
IUPAC Name[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-(5-methylthiophen-2-yl)phenyl]methanone
SMILESCc1ccc(-c2ccc(C(=O)N3CCn4c(-c5csc(-c6ccc(F)cc6)n5)nnc4C3C)cc2)s1
InChIInChI=1S/C27H22FN5OS2/c1-16-3-12-23(36-16)18-4-6-20(7-5-18)27(34)32-13-14-33-24(17(32)2)30-31-25(33)22-15-35-26(29-22)19-8-10-21(28)11-9-19/h3-12,15,17H,13-14H2,1-2H3
InChIKeyWEBCLTYPAYOZJU-UHFFFAOYSA-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 [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-(5-methylthiophen-2-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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-(5-methylthiophen-2-yl)phenyl]methanone?
The IUPAC name of [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-(5-methylthiophen-2-yl)phenyl]methanone (CID 53482780) is [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-(5-methylthiophen-2-yl)phenyl]methanone.
What is the SMILES notation for [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-(5-methylthiophen-2-yl)phenyl]methanone?
The canonical SMILES for [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-(5-methylthiophen-2-yl)phenyl]methanone is Cc1ccc(-c2ccc(C(=O)N3CCn4c(-c5csc(-c6ccc(F)cc6)n5)nnc4C3C)cc2)s1.
What is the InChIKey of [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-(5-methylthiophen-2-yl)phenyl]methanone?
The InChIKey is WEBCLTYPAYOZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5OS2/c1-16-3-12-23(36-16)18-4-6-20(7-5-18)27(34)32-13-14-33-24(17(32)2)30-31-25(33)22-15-35-26(29-22)19-8-10-21(28)11-9-19/h3-12,15,17H,13-14H2,1-2H3.
What are the key properties of [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-(5-methylthiophen-2-yl)phenyl]methanone?
[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-(5-methylthiophen-2-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 [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-(5-methylthiophen-2-yl)phenyl]methanone is sourced from PubChem (CID 53482780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).