[4-(1,3-benzothiazol-2-yloxymethyl)piperidin-1-yl]-(2-iodophenyl)methanone

C20H19IN2O2S — CID 121106001

IUPAC[4-(1,3-benzothiazol-2-yloxymethyl)piperidin-1-yl]-(2-iodophenyl)methanone
SMILESO=C(c1ccccc1I)N1CCC(COc2nc3ccccc3s2)CC1
InChIInChI=1S/C20H19IN2O2S/c21-16-6-2-1-5-15(16)19(24)23-11-9-14(10-12-23)13-25-20-22-17-7-3-4-8-18(17)26-20/h1-8,14H,9-13H2
InChIKeyAUHDJQIETPLGEZ-UHFFFAOYSA-N
MW478.36 g/mol
LogP4.83
Rot. Bonds4

About [4-(1,3-benzothiazol-2-yloxymethyl)piperidin-1-yl]-(2-iodophenyl)methanone

[4-(1,3-benzothiazol-2-yloxymethyl)piperidin-1-yl]-(2-iodophenyl)methanone (PubChem CID 121106001) has the molecular formula C20H19IN2O2S and a molecular weight of 478.36 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yloxymethyl)piperidin-1-yl]-(2-iodophenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yloxymethyl)piperidin-1-yl]-(2-iodophenyl)methanone
PubChem CID121106001
Molecular FormulaC20H19IN2O2S
Molecular Weight478.36 g/mol
Exact Mass478.02
IUPAC Name[4-(1,3-benzothiazol-2-yloxymethyl)piperidin-1-yl]-(2-iodophenyl)methanone
SMILESO=C(c1ccccc1I)N1CCC(COc2nc3ccccc3s2)CC1
InChIInChI=1S/C20H19IN2O2S/c21-16-6-2-1-5-15(16)19(24)23-11-9-14(10-12-23)13-25-20-22-17-7-3-4-8-18(17)26-20/h1-8,14H,9-13H2
InChIKeyAUHDJQIETPLGEZ-UHFFFAOYSA-N
XLogP4.83
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 21007826
(2-iodophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63980357
tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630335
4-[4-(1,3-benzothiazol-2-yloxymethyl)piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 121106137
(2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544013
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 1430211
N-[[1-(2-iodobenzoyl)piperidin-4-yl]methyl]acetamide
CID 47042290
2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
CID 62372647
2,2,2-trifluoro-N-[[1-(2-iodobenzoyl)piperidin-4-yl]methyl]acetamide
CID 108932663
N-[1-(2-iodobenzoyl)piperidin-4-yl]-2-(2-methoxyethoxy)acetamide
CID 108557706
(2-iodophenyl)-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone
CID 61245242
2-(1,3-benzothiazol-2-yloxy)-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone
CID 126483327

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yloxymethyl)piperidin-1-yl]-(2-iodophenyl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yloxymethyl)piperidin-1-yl]-(2-iodophenyl)methanone (CID 121106001) is [4-(1,3-benzothiazol-2-yloxymethyl)piperidin-1-yl]-(2-iodophenyl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yloxymethyl)piperidin-1-yl]-(2-iodophenyl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yloxymethyl)piperidin-1-yl]-(2-iodophenyl)methanone is O=C(c1ccccc1I)N1CCC(COc2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yloxymethyl)piperidin-1-yl]-(2-iodophenyl)methanone?
The InChIKey is AUHDJQIETPLGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IN2O2S/c21-16-6-2-1-5-15(16)19(24)23-11-9-14(10-12-23)13-25-20-22-17-7-3-4-8-18(17)26-20/h1-8,14H,9-13H2.
What are the key properties of [4-(1,3-benzothiazol-2-yloxymethyl)piperidin-1-yl]-(2-iodophenyl)methanone?
[4-(1,3-benzothiazol-2-yloxymethyl)piperidin-1-yl]-(2-iodophenyl)methanone has a molecular weight of 478.36 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yloxymethyl)piperidin-1-yl]-(2-iodophenyl)methanone is sourced from PubChem (CID 121106001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).