2-[2-(azepan-1-yl)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid

C14H22N2O3S — CID 82227659

IUPAC2-[2-(azepan-1-yl)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(CCN2CCCCCC2)sc1C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-19-10-11-13(14(17)18)20-12(15-11)6-9-16-7-4-2-3-5-8-16/h2-10H2,1H3,(H,17,18)
InChIKeyPQOWOXZUSUGJGS-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.41
Rot. Bonds6

About 2-[2-(azepan-1-yl)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid

2-[2-(azepan-1-yl)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82227659) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82227659
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2-[2-(azepan-1-yl)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(CCN2CCCCCC2)sc1C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-19-10-11-13(14(17)18)20-12(15-11)6-9-16-7-4-2-3-5-8-16/h2-10H2,1H3,(H,17,18)
InChIKeyPQOWOXZUSUGJGS-UHFFFAOYSA-N
XLogP2.41
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(azepan-1-yl)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (CID 82227659) is 2-[2-(azepan-1-yl)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(azepan-1-yl)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is COCc1nc(CCN2CCCCCC2)sc1C(=O)O.
What is the InChIKey of 2-[2-(azepan-1-yl)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is PQOWOXZUSUGJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-19-10-11-13(14(17)18)20-12(15-11)6-9-16-7-4-2-3-5-8-16/h2-10H2,1H3,(H,17,18).
What are the key properties of 2-[2-(azepan-1-yl)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
2-[2-(azepan-1-yl)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 298.41 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).