2-[[4-[2-[(5-bromo-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C21H30BrN3O2S2 — CID 59759234

IUPAC2-[[4-[2-[(5-bromo-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCCCCCCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1ccc(Br)cn1
InChIInChI=1S/C21H30BrN3O2S2/c1-4-5-6-7-8-12-25(18-10-9-16(22)14-23-18)13-11-17-15-28-20(24-17)29-21(2,3)19(26)27/h9-10,14-15H,4-8,11-13H2,1-3H3,(H,26,27)
InChIKeyXYAYUWMFBZPPHV-UHFFFAOYSA-N
MW500.53 g/mol
LogP6.28
Rot. Bonds13

About 2-[[4-[2-[(5-bromo-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[(5-bromo-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59759234) has the molecular formula C21H30BrN3O2S2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 2-[[4-[2-[(5-bromo-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[(5-bromo-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59759234
Molecular FormulaC21H30BrN3O2S2
Molecular Weight500.53 g/mol
Exact Mass499.10
IUPAC Name2-[[4-[2-[(5-bromo-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCCCCCCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1ccc(Br)cn1
InChIInChI=1S/C21H30BrN3O2S2/c1-4-5-6-7-8-12-25(18-10-9-16(22)14-23-18)13-11-17-15-28-20(24-17)29-21(2,3)19(26)27/h9-10,14-15H,4-8,11-13H2,1-3H3,(H,26,27)
InChIKeyXYAYUWMFBZPPHV-UHFFFAOYSA-N
XLogP6.28
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(5-bromo-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[(5-bromo-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59759234) is 2-[[4-[2-[(5-bromo-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[(5-bromo-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[(5-bromo-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CCCCCCCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1ccc(Br)cn1.
What is the InChIKey of 2-[[4-[2-[(5-bromo-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is XYAYUWMFBZPPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O2S2/c1-4-5-6-7-8-12-25(18-10-9-16(22)14-23-18)13-11-17-15-28-20(24-17)29-21(2,3)19(26)27/h9-10,14-15H,4-8,11-13H2,1-3H3,(H,26,27).
What are the key properties of 2-[[4-[2-[(5-bromo-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[(5-bromo-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 500.53 g/mol, XLogP of 6.28, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(5-bromo-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59759234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).