2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid

C12H18N2O2S — CID 79688728

IUPAC2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(c1nc(C(=O)O)cs1)N1CCCCCC1
InChIInChI=1S/C12H18N2O2S/c1-9(14-6-4-2-3-5-7-14)11-13-10(8-17-11)12(15)16/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyCLZLUALAYVZSOC-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.78
Rot. Bonds3

About 2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 79688728) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID79688728
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(c1nc(C(=O)O)cs1)N1CCCCCC1
InChIInChI=1S/C12H18N2O2S/c1-9(14-6-4-2-3-5-7-14)11-13-10(8-17-11)12(15)16/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyCLZLUALAYVZSOC-UHFFFAOYSA-N
XLogP2.78
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-oxoazepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372502
2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 79688026
2-[(1S)-1-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
CID 45103110
2-[1-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 79885577
2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 122565779
2-[1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374884
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
2-[1H-imidazol-5-yl(pyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 84750172
2-(2-pyrrolidin-1-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116697328
2-[1-[(2-methylpiperidine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373887
2-(1-aminoethyl)-N-(3-methyl-2-pyrrolidin-1-ylbutyl)-1,3-thiazole-4-carboxamide
CID 66388553
2-[1-(cycloheptylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373521

Frequently Asked Questions

What is the IUPAC name of 2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid (CID 79688728) is 2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid is CC(c1nc(C(=O)O)cs1)N1CCCCCC1.
What is the InChIKey of 2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CLZLUALAYVZSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9(14-6-4-2-3-5-7-14)11-13-10(8-17-11)12(15)16/h8-9H,2-7H2,1H3,(H,15,16).
What are the key properties of 2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 254.35 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 79688728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).