3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide

C18H18ClN3O3S — CID 163356784

IUPAC3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCC(COc3ccncc3Cl)CC2)c2ccccc21
InChIInChI=1S/C18H18ClN3O3S/c19-15-11-20-8-5-16(15)25-12-13-6-9-22(10-7-13)18-14-3-1-2-4-17(14)26(23,24)21-18/h1-5,8,11,13H,6-7,9-10,12H2
InChIKeyFSYVVPXAKXLJKI-UHFFFAOYSA-N
MW391.88 g/mol
LogP2.97
Rot. Bonds3

About 3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide

3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide (PubChem CID 163356784) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is 3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide
PubChem CID163356784
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCC(COc3ccncc3Cl)CC2)c2ccccc21
InChIInChI=1S/C18H18ClN3O3S/c19-15-11-20-8-5-16(15)25-12-13-6-9-22(10-7-13)18-14-3-1-2-4-17(14)26(23,24)21-18/h1-5,8,11,13H,6-7,9-10,12H2
InChIKeyFSYVVPXAKXLJKI-UHFFFAOYSA-N
XLogP2.97
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide with MolForge

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Related Compounds

[4-(aminomethyl)piperidin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride
CID 119424027
3-chloro-4-[4-[(3-methyl-4-pyridinyl)oxymethyl]piperidin-1-yl]pyridine
CID 155800170
3-(4-ethoxypiperidin-1-yl)-1,2-benzothiazole 1,1-dioxide
CID 133270595
3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile
CID 154829519
4-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-6-cyclopropylpyrimidine
CID 154829517
4-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-6-ethylpyrimidine
CID 154829545
5-chloro-2-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-3-fluoropyridine
CID 154829675
(2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 56528153
2-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-[1,3]thiazolo[4,5-c]pyridine
CID 154830114
2-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-N-methylacetamide
CID 163357267
N-[(2-chlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 9165223
1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride
CID 71644216

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide (CID 163356784) is 3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(N2CCC(COc3ccncc3Cl)CC2)c2ccccc21.
What is the InChIKey of 3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is FSYVVPXAKXLJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c19-15-11-20-8-5-16(15)25-12-13-6-9-22(10-7-13)18-14-3-1-2-4-17(14)26(23,24)21-18/h1-5,8,11,13H,6-7,9-10,12H2.
What are the key properties of 3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide?
3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 391.88 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 163356784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).