5-[[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-2,1,3-benzothiadiazole

C18H20N4OS — CID 95714362

IUPAC5-[[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-2,1,3-benzothiadiazole
SMILESc1cncc(CO[C@H]2CCCN(Cc3ccc4nsnc4c3)C2)c1
InChIInChI=1S/C18H20N4OS/c1-3-15(10-19-7-1)13-23-16-4-2-8-22(12-16)11-14-5-6-17-18(9-14)21-24-20-17/h1,3,5-7,9-10,16H,2,4,8,11-13H2/t16-/m0/s1
InChIKeyYFBLTJVZELUQTE-INIZCTEOSA-N
MW340.45 g/mol
LogP3.27
Rot. Bonds5

About 5-[[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-2,1,3-benzothiadiazole

5-[[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-2,1,3-benzothiadiazole (PubChem CID 95714362) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 5-[[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-[[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-2,1,3-benzothiadiazole
PubChem CID95714362
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name5-[[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-2,1,3-benzothiadiazole
SMILESc1cncc(CO[C@H]2CCCN(Cc3ccc4nsnc4c3)C2)c1
InChIInChI=1S/C18H20N4OS/c1-3-15(10-19-7-1)13-23-16-4-2-8-22(12-16)11-14-5-6-17-18(9-14)21-24-20-17/h1,3,5-7,9-10,16H,2,4,8,11-13H2/t16-/m0/s1
InChIKeyYFBLTJVZELUQTE-INIZCTEOSA-N
XLogP3.27
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 56907304
3-[[(3S)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]oxymethyl]pyridine
CID 95722499
2-[4-[[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]phenyl]pyridine
CID 56909379
N,N-dimethyl-5-[[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]pyridin-2-amine
CID 95714836
2-(furan-2-yl)-5-[[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]pyrimidine
CID 95725231
2-chloro-6-methoxy-4-[[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]phenol
CID 56885233
3-[[1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]oxymethyl]pyridine
CID 77093463
4-chloro-N,N-dimethyl-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,3-thiazol-2-amine
CID 95718512
3-[[1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]oxymethyl]pyridine
CID 56913051
5-methyl-3-[[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1H-indole
CID 56711543
3-[[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-yl]oxymethyl]pyridine
CID 131932704
6-methyl-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,3-benzothiazole
CID 70745111

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-2,1,3-benzothiadiazole?
The IUPAC name of 5-[[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-2,1,3-benzothiadiazole (CID 95714362) is 5-[[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-[[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 5-[[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-2,1,3-benzothiadiazole is c1cncc(CO[C@H]2CCCN(Cc3ccc4nsnc4c3)C2)c1.
What is the InChIKey of 5-[[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-2,1,3-benzothiadiazole?
The InChIKey is YFBLTJVZELUQTE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-3-15(10-19-7-1)13-23-16-4-2-8-22(12-16)11-14-5-6-17-18(9-14)21-24-20-17/h1,3,5-7,9-10,16H,2,4,8,11-13H2/t16-/m0/s1.
What are the key properties of 5-[[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-2,1,3-benzothiadiazole?
5-[[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-2,1,3-benzothiadiazole has a molecular weight of 340.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 95714362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).