1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone

C21H20N2O3S — CID 26391983

IUPAC1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)[C@@H]1CCCN(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C21H20N2O3S/c24-21(14-7-8-17-18(10-14)26-13-25-17)15-4-3-9-23(11-15)12-20-22-16-5-1-2-6-19(16)27-20/h1-2,5-8,10,15H,3-4,9,11-13H2/t15-/m1/s1
InChIKeySQARVVRUJYPNNT-OAHLLOKOSA-N
MW380.47 g/mol
LogP4.12
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone

1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone (PubChem CID 26391983) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone
PubChem CID26391983
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)[C@@H]1CCCN(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C21H20N2O3S/c24-21(14-7-8-17-18(10-14)26-13-25-17)15-4-3-9-23(11-15)12-20-22-16-5-1-2-6-19(16)27-20/h1-2,5-8,10,15H,3-4,9,11-13H2/t15-/m1/s1
InChIKeySQARVVRUJYPNNT-OAHLLOKOSA-N
XLogP4.12
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 45217605
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 45188405
N-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide
CID 8995705
1,3-benzodioxol-5-yl-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone
CID 45210836
1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone
CID 45248662
1,3-benzodioxol-5-yl-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 42508881
[(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone
CID 26316620
1,3-benzodioxol-5-yl-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 41183194
1,3-benzodioxol-5-yl-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
CID 24792971
1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde
CID 55100069
1,3-benzodioxol-5-yl-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanone
CID 45187766

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone (CID 26391983) is 1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone is O=C(c1ccc2c(c1)OCO2)[C@@H]1CCCN(Cc2nc3ccccc3s2)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone?
The InChIKey is SQARVVRUJYPNNT-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20N2O3S/c24-21(14-7-8-17-18(10-14)26-13-25-17)15-4-3-9-23(11-15)12-20-22-16-5-1-2-6-19(16)27-20/h1-2,5-8,10,15H,3-4,9,11-13H2/t15-/m1/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone?
1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone has a molecular weight of 380.47 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone is sourced from PubChem (CID 26391983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).