2-[1-[(4-bromo-1,3-thiazol-2-yl)-methylamino]cyclohexyl]acetic acid

C12H17BrN2O2S — CID 79399093

IUPAC2-[1-[(4-bromo-1,3-thiazol-2-yl)-methylamino]cyclohexyl]acetic acid
SMILESCN(c1nc(Br)cs1)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C12H17BrN2O2S/c1-15(11-14-9(13)8-18-11)12(7-10(16)17)5-3-2-4-6-12/h8H,2-7H2,1H3,(H,16,17)
InChIKeyKANOIMHFODACMV-UHFFFAOYSA-N
MW333.25 g/mol
LogP3.52
Rot. Bonds4

About 2-[1-[(4-bromo-1,3-thiazol-2-yl)-methylamino]cyclohexyl]acetic acid

2-[1-[(4-bromo-1,3-thiazol-2-yl)-methylamino]cyclohexyl]acetic acid (PubChem CID 79399093) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 2-[1-[(4-bromo-1,3-thiazol-2-yl)-methylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-bromo-1,3-thiazol-2-yl)-methylamino]cyclohexyl]acetic acid
PubChem CID79399093
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name2-[1-[(4-bromo-1,3-thiazol-2-yl)-methylamino]cyclohexyl]acetic acid
SMILESCN(c1nc(Br)cs1)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C12H17BrN2O2S/c1-15(11-14-9(13)8-18-11)12(7-10(16)17)5-3-2-4-6-12/h8H,2-7H2,1H3,(H,16,17)
InChIKeyKANOIMHFODACMV-UHFFFAOYSA-N
XLogP3.52
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromo-1,3-thiazol-2-yl)-methylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(4-bromo-1,3-thiazol-2-yl)-methylamino]cyclohexyl]acetic acid (CID 79399093) is 2-[1-[(4-bromo-1,3-thiazol-2-yl)-methylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(4-bromo-1,3-thiazol-2-yl)-methylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(4-bromo-1,3-thiazol-2-yl)-methylamino]cyclohexyl]acetic acid is CN(c1nc(Br)cs1)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[(4-bromo-1,3-thiazol-2-yl)-methylamino]cyclohexyl]acetic acid?
The InChIKey is KANOIMHFODACMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-15(11-14-9(13)8-18-11)12(7-10(16)17)5-3-2-4-6-12/h8H,2-7H2,1H3,(H,16,17).
What are the key properties of 2-[1-[(4-bromo-1,3-thiazol-2-yl)-methylamino]cyclohexyl]acetic acid?
2-[1-[(4-bromo-1,3-thiazol-2-yl)-methylamino]cyclohexyl]acetic acid has a molecular weight of 333.25 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromo-1,3-thiazol-2-yl)-methylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 79399093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).