1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone;4-(triazol-1-yl)phenol

C19H22ClN5O2S — CID 160866806

IUPAC1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone;4-(triazol-1-yl)phenol
SMILESCC(=O)N1CCC(c2nc(CCl)cs2)CC1.Oc1ccc(-n2ccnn2)cc1
InChIInChI=1S/C11H15ClN2OS.C8H7N3O/c1-8(15)14-4-2-9(3-5-14)11-13-10(6-12)7-16-11;12-8-3-1-7(2-4-8)11-6-5-9-10-11/h7,9H,2-6H2,1H3;1-6,12H
InChIKeySLFLXMBAHMUYJE-UHFFFAOYSA-N
MW419.94 g/mol
LogP3.58
Rot. Bonds3

About 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone;4-(triazol-1-yl)phenol

1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone;4-(triazol-1-yl)phenol (PubChem CID 160866806) has the molecular formula C19H22ClN5O2S and a molecular weight of 419.94 g/mol. Its IUPAC name is 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone;4-(triazol-1-yl)phenol.

Molecular Properties

Compound Name1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone;4-(triazol-1-yl)phenol
PubChem CID160866806
Molecular FormulaC19H22ClN5O2S
Molecular Weight419.94 g/mol
Exact Mass419.12
IUPAC Name1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone;4-(triazol-1-yl)phenol
SMILESCC(=O)N1CCC(c2nc(CCl)cs2)CC1.Oc1ccc(-n2ccnn2)cc1
InChIInChI=1S/C11H15ClN2OS.C8H7N3O/c1-8(15)14-4-2-9(3-5-14)11-13-10(6-12)7-16-11;12-8-3-1-7(2-4-8)11-6-5-9-10-11/h7,9H,2-6H2,1H3;1-6,12H
InChIKeySLFLXMBAHMUYJE-UHFFFAOYSA-N
XLogP3.58
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.94
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone;4-(triazol-1-yl)phenol?
The IUPAC name of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone;4-(triazol-1-yl)phenol (CID 160866806) is 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone;4-(triazol-1-yl)phenol.
What is the SMILES notation for 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone;4-(triazol-1-yl)phenol?
The canonical SMILES for 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone;4-(triazol-1-yl)phenol is CC(=O)N1CCC(c2nc(CCl)cs2)CC1.Oc1ccc(-n2ccnn2)cc1.
What is the InChIKey of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone;4-(triazol-1-yl)phenol?
The InChIKey is SLFLXMBAHMUYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS.C8H7N3O/c1-8(15)14-4-2-9(3-5-14)11-13-10(6-12)7-16-11;12-8-3-1-7(2-4-8)11-6-5-9-10-11/h7,9H,2-6H2,1H3;1-6,12H.
What are the key properties of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone;4-(triazol-1-yl)phenol?
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone;4-(triazol-1-yl)phenol has a molecular weight of 419.94 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone;4-(triazol-1-yl)phenol is sourced from PubChem (CID 160866806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).