ethyl 2-[4-(6-bromohexanoylamino)piperidin-1-yl]-1,3-thiazole-4-carboxylate

C17H26BrN3O3S — CID 174209168

IUPACethyl 2-[4-(6-bromohexanoylamino)piperidin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCC(NC(=O)CCCCCBr)CC2)n1
InChIInChI=1S/C17H26BrN3O3S/c1-2-24-16(23)14-12-25-17(20-14)21-10-7-13(8-11-21)19-15(22)6-4-3-5-9-18/h12-13H,2-11H2,1H3,(H,19,22)
InChIKeyJZHWBPMLRNPBCH-UHFFFAOYSA-N
MW432.38 g/mol
LogP3.36
Rot. Bonds9

About ethyl 2-[4-(6-bromohexanoylamino)piperidin-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[4-(6-bromohexanoylamino)piperidin-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 174209168) has the molecular formula C17H26BrN3O3S and a molecular weight of 432.38 g/mol. Its IUPAC name is ethyl 2-[4-(6-bromohexanoylamino)piperidin-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(6-bromohexanoylamino)piperidin-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID174209168
Molecular FormulaC17H26BrN3O3S
Molecular Weight432.38 g/mol
Exact Mass431.09
IUPAC Nameethyl 2-[4-(6-bromohexanoylamino)piperidin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCC(NC(=O)CCCCCBr)CC2)n1
InChIInChI=1S/C17H26BrN3O3S/c1-2-24-16(23)14-12-25-17(20-14)21-10-7-13(8-11-21)19-15(22)6-4-3-5-9-18/h12-13H,2-11H2,1H3,(H,19,22)
InChIKeyJZHWBPMLRNPBCH-UHFFFAOYSA-N
XLogP3.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(6-bromohexanoylamino)piperidin-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-(6-bromohexanoylamino)piperidin-1-yl]-1,3-thiazole-4-carboxylate (CID 174209168) is ethyl 2-[4-(6-bromohexanoylamino)piperidin-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-(6-bromohexanoylamino)piperidin-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-(6-bromohexanoylamino)piperidin-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2CCC(NC(=O)CCCCCBr)CC2)n1.
What is the InChIKey of ethyl 2-[4-(6-bromohexanoylamino)piperidin-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is JZHWBPMLRNPBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O3S/c1-2-24-16(23)14-12-25-17(20-14)21-10-7-13(8-11-21)19-15(22)6-4-3-5-9-18/h12-13H,2-11H2,1H3,(H,19,22).
What are the key properties of ethyl 2-[4-(6-bromohexanoylamino)piperidin-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-(6-bromohexanoylamino)piperidin-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 432.38 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(6-bromohexanoylamino)piperidin-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 174209168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).