2-[[4-[2-[[5-(4-bromophenyl)pyrazin-2-yl]-methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C20H21BrN4O2S2 — CID 11720164

IUPAC2-[[4-[2-[[5-(4-bromophenyl)pyrazin-2-yl]-methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1cnc(-c2ccc(Br)cc2)cn1
InChIInChI=1S/C20H21BrN4O2S2/c1-20(2,18(26)27)29-19-24-15(12-28-19)8-9-25(3)17-11-22-16(10-23-17)13-4-6-14(21)7-5-13/h4-7,10-12H,8-9H2,1-3H3,(H,26,27)
InChIKeyMJFKIYPHFFAMCW-UHFFFAOYSA-N
MW493.45 g/mol
LogP5.00
Rot. Bonds8

About 2-[[4-[2-[[5-(4-bromophenyl)pyrazin-2-yl]-methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[[5-(4-bromophenyl)pyrazin-2-yl]-methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 11720164) has the molecular formula C20H21BrN4O2S2 and a molecular weight of 493.45 g/mol. Its IUPAC name is 2-[[4-[2-[[5-(4-bromophenyl)pyrazin-2-yl]-methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[5-(4-bromophenyl)pyrazin-2-yl]-methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID11720164
Molecular FormulaC20H21BrN4O2S2
Molecular Weight493.45 g/mol
Exact Mass492.03
IUPAC Name2-[[4-[2-[[5-(4-bromophenyl)pyrazin-2-yl]-methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1cnc(-c2ccc(Br)cc2)cn1
InChIInChI=1S/C20H21BrN4O2S2/c1-20(2,18(26)27)29-19-24-15(12-28-19)8-9-25(3)17-11-22-16(10-23-17)13-4-6-14(21)7-5-13/h4-7,10-12H,8-9H2,1-3H3,(H,26,27)
InChIKeyMJFKIYPHFFAMCW-UHFFFAOYSA-N
XLogP5.00
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[5-(4-bromophenyl)pyrazin-2-yl]-methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[[5-(4-bromophenyl)pyrazin-2-yl]-methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 11720164) is 2-[[4-[2-[[5-(4-bromophenyl)pyrazin-2-yl]-methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[[5-(4-bromophenyl)pyrazin-2-yl]-methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[[5-(4-bromophenyl)pyrazin-2-yl]-methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CN(CCc1csc(SC(C)(C)C(=O)O)n1)c1cnc(-c2ccc(Br)cc2)cn1.
What is the InChIKey of 2-[[4-[2-[[5-(4-bromophenyl)pyrazin-2-yl]-methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is MJFKIYPHFFAMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2S2/c1-20(2,18(26)27)29-19-24-15(12-28-19)8-9-25(3)17-11-22-16(10-23-17)13-4-6-14(21)7-5-13/h4-7,10-12H,8-9H2,1-3H3,(H,26,27).
What are the key properties of 2-[[4-[2-[[5-(4-bromophenyl)pyrazin-2-yl]-methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[[5-(4-bromophenyl)pyrazin-2-yl]-methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 493.45 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[5-(4-bromophenyl)pyrazin-2-yl]-methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 11720164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).