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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Related Compounds

CID 11641314
CID 11641314
CID 11677401
CID 11677401
CID 11691609
CID 11691609
CID 59758953
CID 59758953
CID 59759076
CID 59759076
CID 59759100
CID 59759100
CID 67401306
CID 67401306
CID 166023479
CID 166023479
CID 12461972
CID 12461972
CID 56483485
CID 56483485
CID 143570798
CID 143570798
CID 11669965
CID 11669965

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).