cyclooctyl 2-[[4-(2-aminoethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

C17H28N2O2S2 — CID 143224619

IUPACcyclooctyl 2-[[4-(2-aminoethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCC(C)(Sc1nc(CCN)cs1)C(=O)OC1CCCCCCC1
InChIInChI=1S/C17H28N2O2S2/c1-17(2,23-16-19-13(10-11-18)12-22-16)15(20)21-14-8-6-4-3-5-7-9-14/h12,14H,3-11,18H2,1-2H3
InChIKeyXKKHTDHOUFEECC-UHFFFAOYSA-N
MW356.56 g/mol
LogP4.17
Rot. Bonds6

About cyclooctyl 2-[[4-(2-aminoethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

cyclooctyl 2-[[4-(2-aminoethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 143224619) has the molecular formula C17H28N2O2S2 and a molecular weight of 356.56 g/mol. Its IUPAC name is cyclooctyl 2-[[4-(2-aminoethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namecyclooctyl 2-[[4-(2-aminoethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
PubChem CID143224619
Molecular FormulaC17H28N2O2S2
Molecular Weight356.56 g/mol
Exact Mass356.16
IUPAC Namecyclooctyl 2-[[4-(2-aminoethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCC(C)(Sc1nc(CCN)cs1)C(=O)OC1CCCCCCC1
InChIInChI=1S/C17H28N2O2S2/c1-17(2,23-16-19-13(10-11-18)12-22-16)15(20)21-14-8-6-4-3-5-7-9-14/h12,14H,3-11,18H2,1-2H3
InChIKeyXKKHTDHOUFEECC-UHFFFAOYSA-N
XLogP4.17
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclooctyl 2-[[4-(2-aminoethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of cyclooctyl 2-[[4-(2-aminoethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (CID 143224619) is cyclooctyl 2-[[4-(2-aminoethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for cyclooctyl 2-[[4-(2-aminoethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for cyclooctyl 2-[[4-(2-aminoethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is CC(C)(Sc1nc(CCN)cs1)C(=O)OC1CCCCCCC1.
What is the InChIKey of cyclooctyl 2-[[4-(2-aminoethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is XKKHTDHOUFEECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S2/c1-17(2,23-16-19-13(10-11-18)12-22-16)15(20)21-14-8-6-4-3-5-7-9-14/h12,14H,3-11,18H2,1-2H3.
What are the key properties of cyclooctyl 2-[[4-(2-aminoethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
cyclooctyl 2-[[4-(2-aminoethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 356.56 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl 2-[[4-(2-aminoethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 143224619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).