2-(4-tert-butylazepan-1-yl)-1,3-thiazole-4-carboxylic acid

C14H22N2O2S — CID 80568577

IUPAC2-(4-tert-butylazepan-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)C1CCCN(c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C14H22N2O2S/c1-14(2,3)10-5-4-7-16(8-6-10)13-15-11(9-19-13)12(17)18/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyWGYWZJTXPRJLGH-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.49
Rot. Bonds2

About 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-4-carboxylic acid

2-(4-tert-butylazepan-1-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 80568577) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-tert-butylazepan-1-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID80568577
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-(4-tert-butylazepan-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)C1CCCN(c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C14H22N2O2S/c1-14(2,3)10-5-4-7-16(8-6-10)13-15-11(9-19-13)12(17)18/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyWGYWZJTXPRJLGH-UHFFFAOYSA-N
XLogP3.49
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.49
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
2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568443
2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568075
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylic acid
CID 80569253
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 130700102
2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 174210352
2-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide
CID 131092459
methyl 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-5-carboxylate
CID 80572894
1-[5-(4-tert-butylazepan-1-yl)-2-pyridinyl]ethanone
CID 83119164
2-(4-tert-butylpiperidin-1-yl)-1,3-oxazole-4-carboxylic acid
CID 113377249
6-(4-tert-butylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 55053326
ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80569559

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-4-carboxylic acid (CID 80568577) is 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-4-carboxylic acid is CC(C)(C)C1CCCN(c2nc(C(=O)O)cs2)CC1.
What is the InChIKey of 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is WGYWZJTXPRJLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-14(2,3)10-5-4-7-16(8-6-10)13-15-11(9-19-13)12(17)18/h9-10H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-4-carboxylic acid?
2-(4-tert-butylazepan-1-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 282.41 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80568577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).