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

C12H16N2O3S — CID 66372502

IUPAC2-[1-(2-oxoazepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(c1nc(C(=O)O)cs1)N1CCCCCC1=O
InChIInChI=1S/C12H16N2O3S/c1-8(11-13-9(7-18-11)12(16)17)14-6-4-2-3-5-10(14)15/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyUVJOQFBCYWDYSH-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.30
Rot. Bonds3

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

2-[1-(2-oxoazepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66372502) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[1-(2-oxoazepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2-oxoazepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66372502
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-[1-(2-oxoazepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(c1nc(C(=O)O)cs1)N1CCCCCC1=O
InChIInChI=1S/C12H16N2O3S/c1-8(11-13-9(7-18-11)12(16)17)14-6-4-2-3-5-10(14)15/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyUVJOQFBCYWDYSH-UHFFFAOYSA-N
XLogP2.30
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 79688728
2-[1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374884
2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 79688026
2-[1-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 79885577
2-[(1S)-1-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
CID 45103110
2-(2-oxoazepan-1-yl)propanoic acid
CID 23005468
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
1-propan-2-ylazonan-2-one
CID 101216305
2-[(2-oxopyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 66378766
2-[1-[[1-(aminomethyl)cyclohexanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 115437994
2-[1-[(2-methylpiperidine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373887
2-[1-(cycloheptylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373521

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-oxoazepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(2-oxoazepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66372502) is 2-[1-(2-oxoazepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(2-oxoazepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(2-oxoazepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid is CC(c1nc(C(=O)O)cs1)N1CCCCCC1=O.
What is the InChIKey of 2-[1-(2-oxoazepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UVJOQFBCYWDYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8(11-13-9(7-18-11)12(16)17)14-6-4-2-3-5-10(14)15/h7-8H,2-6H2,1H3,(H,16,17).
What are the key properties of 2-[1-(2-oxoazepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(2-oxoazepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-oxoazepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66372502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).