2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid

C16H19BrN2O2S — CID 120510162

IUPAC2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid
SMILESCCCCC(NCc1cnc(-c2ccc(Br)cc2)s1)C(=O)O
InChIInChI=1S/C16H19BrN2O2S/c1-2-3-4-14(16(20)21)18-9-13-10-19-15(22-13)11-5-7-12(17)8-6-11/h5-8,10,14,18H,2-4,9H2,1H3,(H,20,21)
InChIKeyUQQZVCUROWBXQM-UHFFFAOYSA-N
MW383.31 g/mol
LogP4.31
Rot. Bonds8

About 2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid

2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid (PubChem CID 120510162) has the molecular formula C16H19BrN2O2S and a molecular weight of 383.31 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid
PubChem CID120510162
Molecular FormulaC16H19BrN2O2S
Molecular Weight383.31 g/mol
Exact Mass382.04
IUPAC Name2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid
SMILESCCCCC(NCc1cnc(-c2ccc(Br)cc2)s1)C(=O)O
InChIInChI=1S/C16H19BrN2O2S/c1-2-3-4-14(16(20)21)18-9-13-10-19-15(22-13)11-5-7-12(17)8-6-11/h5-8,10,14,18H,2-4,9H2,1H3,(H,20,21)
InChIKeyUQQZVCUROWBXQM-UHFFFAOYSA-N
XLogP4.31
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid
CID 120510226
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]hexanoic acid
CID 103243285
2-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methylamino]propanoic acid
CID 120913270
2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid
CID 91671248
2-(pyridin-4-ylmethylamino)hexanoic acid
CID 103236246
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
3-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methyl-methylamino]propanoic acid
CID 122037367
2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid
CID 120510284
(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid
CID 120511710
(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid
CID 122044665
(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 107145439
2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid
CID 120510240

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid?
The IUPAC name of 2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid (CID 120510162) is 2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid.
What is the SMILES notation for 2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid?
The canonical SMILES for 2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid is CCCCC(NCc1cnc(-c2ccc(Br)cc2)s1)C(=O)O.
What is the InChIKey of 2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid?
The InChIKey is UQQZVCUROWBXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2S/c1-2-3-4-14(16(20)21)18-9-13-10-19-15(22-13)11-5-7-12(17)8-6-11/h5-8,10,14,18H,2-4,9H2,1H3,(H,20,21).
What are the key properties of 2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid?
2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid has a molecular weight of 383.31 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid is sourced from PubChem (CID 120510162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).