2-(4-ethylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid

C13H18N2O3S — CID 116697184

IUPAC2-(4-ethylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid
SMILESCCC1CCCN(C(=O)c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C13H18N2O3S/c1-2-9-4-3-6-15(7-5-9)12(16)11-14-10(8-19-11)13(17)18/h8-9H,2-7H2,1H3,(H,17,18)
InChIKeyIHRKUDUBTWIIOS-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.49
Rot. Bonds3

About 2-(4-ethylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid

2-(4-ethylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 116697184) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-(4-ethylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid
PubChem CID116697184
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2-(4-ethylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid
SMILESCCC1CCCN(C(=O)c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C13H18N2O3S/c1-2-9-4-3-6-15(7-5-9)12(16)11-14-10(8-19-11)13(17)18/h8-9H,2-7H2,1H3,(H,17,18)
InChIKeyIHRKUDUBTWIIOS-UHFFFAOYSA-N
XLogP2.49
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-tert-butylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid
CID 116697187
4-(3-ethylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid
CID 104893030
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-ethylazepan-1-yl)methanone
CID 66390147
2-(4-cyclopentylpiperazine-1-carbonyl)-1,3-thiazole-4-carboxylic acid
CID 116697045
2-(3-hydroxypyrrolidine-1-carbonyl)-1,3-thiazole-4-carboxylic acid
CID 116697079
(4-ethylazepan-1-yl)-phenylmethanone
CID 23381477
2-[(3-ethylcyclohexyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116697211
2-(4-tert-butylpiperazine-1-carbonyl)-1,3-thiazole-4-carboxylic acid
CID 116696809
5-(4-ethylazepane-1-carbonyl)furan-2-carboxylic acid
CID 75356033
4-(3-ethylpiperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 112700662
[5-(ethylamino)-2-pyridinyl]-(4-ethylazepan-1-yl)methanone
CID 104641489
2-(3-ethylcyclohexyl)-1,3-thiazole-4-carboxylic acid
CID 65401658

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-ethylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid (CID 116697184) is 2-(4-ethylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-ethylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-ethylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid is CCC1CCCN(C(=O)c2nc(C(=O)O)cs2)CC1.
What is the InChIKey of 2-(4-ethylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is IHRKUDUBTWIIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-2-9-4-3-6-15(7-5-9)12(16)11-14-10(8-19-11)13(17)18/h8-9H,2-7H2,1H3,(H,17,18).
What are the key properties of 2-(4-ethylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid?
2-(4-ethylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116697184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).