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

C13H20N2O2S — CID 104690534

IUPAC4-[(2-ethylazepan-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCC1CCCCCN1Cc1csc(C(=O)O)n1
InChIInChI=1S/C13H20N2O2S/c1-2-11-6-4-3-5-7-15(11)8-10-9-18-12(14-10)13(16)17/h9,11H,2-8H2,1H3,(H,16,17)
InChIKeyRLHCVKLNBKCFBD-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.00
Rot. Bonds4

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

4-[(2-ethylazepan-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 104690534) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-[(2-ethylazepan-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-ethylazepan-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID104690534
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4-[(2-ethylazepan-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCC1CCCCCN1Cc1csc(C(=O)O)n1
InChIInChI=1S/C13H20N2O2S/c1-2-11-6-4-3-5-7-15(11)8-10-9-18-12(14-10)13(16)17/h9,11H,2-8H2,1H3,(H,16,17)
InChIKeyRLHCVKLNBKCFBD-UHFFFAOYSA-N
XLogP3.00
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-ethylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 60973649
N-[[4-[(2-ethylazepan-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 104692365
4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid
CID 54986265
2-[2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 82032241
3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid
CID 113441793
4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carbohydrazide
CID 63583136
4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carbohydrazide
CID 63573567
1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azepan-2-yl]propan-2-ol
CID 114338946
4-(azetidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid
CID 130547609
4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 63170613
methyl 2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-2-yl]acetate
CID 62026007
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylazepan-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(2-ethylazepan-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (CID 104690534) is 4-[(2-ethylazepan-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(2-ethylazepan-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(2-ethylazepan-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is CCC1CCCCCN1Cc1csc(C(=O)O)n1.
What is the InChIKey of 4-[(2-ethylazepan-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is RLHCVKLNBKCFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-11-6-4-3-5-7-15(11)8-10-9-18-12(14-10)13(16)17/h9,11H,2-8H2,1H3,(H,16,17).
What are the key properties of 4-[(2-ethylazepan-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(2-ethylazepan-1-yl)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylazepan-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 104690534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).