[4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-phenylpyrazolidin-3-yl)methanone

C23H26N4O3S — CID 75278424

IUPAC[4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-phenylpyrazolidin-3-yl)methanone
SMILESCOc1ccc2nc(OC3CCN(C(=O)C4CC(c5ccccc5)NN4)CC3)sc2c1
InChIInChI=1S/C23H26N4O3S/c1-29-17-7-8-18-21(13-17)31-23(24-18)30-16-9-11-27(12-10-16)22(28)20-14-19(25-26-20)15-5-3-2-4-6-15/h2-8,13,16,19-20,25-26H,9-12,14H2,1H3
InChIKeyIKXLBJJLVKGGEY-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.28
Rot. Bonds5

About [4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-phenylpyrazolidin-3-yl)methanone

[4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-phenylpyrazolidin-3-yl)methanone (PubChem CID 75278424) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is [4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-phenylpyrazolidin-3-yl)methanone.

Molecular Properties

Compound Name[4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-phenylpyrazolidin-3-yl)methanone
PubChem CID75278424
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name[4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-phenylpyrazolidin-3-yl)methanone
SMILESCOc1ccc2nc(OC3CCN(C(=O)C4CC(c5ccccc5)NN4)CC3)sc2c1
InChIInChI=1S/C23H26N4O3S/c1-29-17-7-8-18-21(13-17)31-23(24-18)30-16-9-11-27(12-10-16)22(28)20-14-19(25-26-20)15-5-3-2-4-6-15/h2-8,13,16,19-20,25-26H,9-12,14H2,1H3
InChIKeyIKXLBJJLVKGGEY-UHFFFAOYSA-N
XLogP3.28
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[5-carbamimidamido-1-(6-methoxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646608
1-(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)pyrrolidin-2-one
CID 11189372
1-(1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
CID 11223519
N-(1-{2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)acetamide
CID 24901588
acs.jmedchem.1c00409_ST.183
CID 71739726
acs.jmedchem.1c00409_ST.203
CID 71739727
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-methoxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11215345
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-dione
CID 11597005
N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970761
acs.jmedchem.1c00409_ST.336
CID 71739981
(3R)-3-amino-4-(2,4,5-trifluorophenyl)-N-{4-[6-(2-methoxyethoxy)benzothiazol-2-yl]tetrahydropyran-4-yl}butanamide
CID 25110685
3-(1,3-benzothiazol-6-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970793

Frequently Asked Questions

What is the IUPAC name of [4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-phenylpyrazolidin-3-yl)methanone?
The IUPAC name of [4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-phenylpyrazolidin-3-yl)methanone (CID 75278424) is [4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-phenylpyrazolidin-3-yl)methanone.
What is the SMILES notation for [4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-phenylpyrazolidin-3-yl)methanone?
The canonical SMILES for [4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-phenylpyrazolidin-3-yl)methanone is COc1ccc2nc(OC3CCN(C(=O)C4CC(c5ccccc5)NN4)CC3)sc2c1.
What is the InChIKey of [4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-phenylpyrazolidin-3-yl)methanone?
The InChIKey is IKXLBJJLVKGGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-29-17-7-8-18-21(13-17)31-23(24-18)30-16-9-11-27(12-10-16)22(28)20-14-19(25-26-20)15-5-3-2-4-6-15/h2-8,13,16,19-20,25-26H,9-12,14H2,1H3.
What are the key properties of [4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-phenylpyrazolidin-3-yl)methanone?
[4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-phenylpyrazolidin-3-yl)methanone has a molecular weight of 438.55 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-phenylpyrazolidin-3-yl)methanone is sourced from PubChem (CID 75278424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).