2-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

C16H17BrN2O3S — CID 167825313

IUPAC2-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CN2CCC(Oc3cccc(Br)c3)CC2)n1
InChIInChI=1S/C16H17BrN2O3S/c17-11-2-1-3-13(8-11)22-12-4-6-19(7-5-12)9-15-18-14(10-23-15)16(20)21/h1-3,8,10,12H,4-7,9H2,(H,20,21)
InChIKeyQKGFKFBDVOPGKI-UHFFFAOYSA-N
MW397.29 g/mol
LogP3.65
Rot. Bonds5

About 2-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 167825313) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is 2-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID167825313
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC Name2-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CN2CCC(Oc3cccc(Br)c3)CC2)n1
InChIInChI=1S/C16H17BrN2O3S/c17-11-2-1-3-13(8-11)22-12-4-6-19(7-5-12)9-15-18-14(10-23-15)16(20)21/h1-3,8,10,12H,4-7,9H2,(H,20,21)
InChIKeyQKGFKFBDVOPGKI-UHFFFAOYSA-N
XLogP3.65
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
CID 167812134
2-(3-bromophenoxy)-1,3-thiazole-4-carboxylic acid
CID 117189235
2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 84756543
2-[[4-[2-[(3-cyclopropyloxybenzoyl)amino]-2-methylpropyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 167773419
2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977419
4-(3-bromophenoxy)-1-[(1-tert-butyltriazol-4-yl)methyl]piperidine
CID 126811556
1-[2-[(3-bromophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 82308939
5-[4-(3-bromophenoxy)piperidine-1-carbonyl]furan-2-carboxylic acid
CID 120551559
1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120551558
5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid
CID 132972568
2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 39159913
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid
CID 39159965

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 167825313) is 2-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CN2CCC(Oc3cccc(Br)c3)CC2)n1.
What is the InChIKey of 2-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QKGFKFBDVOPGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3S/c17-11-2-1-3-13(8-11)22-12-4-6-19(7-5-12)9-15-18-14(10-23-15)16(20)21/h1-3,8,10,12H,4-7,9H2,(H,20,21).
What are the key properties of 2-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 397.29 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167825313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).