N-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide

C21H21N3O3S — CID 8995705

IUPACN-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H21N3O3S/c25-21(22-15-5-6-17-18(11-15)27-13-26-17)14-7-9-24(10-8-14)12-20-23-16-3-1-2-4-19(16)28-20/h1-6,11,14H,7-10,12-13H2,(H,22,25)
InChIKeyIAWWOFRNIMVSSY-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.88
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 8995705) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide
PubChem CID8995705
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H21N3O3S/c25-21(22-15-5-6-17-18(11-15)27-13-26-17)14-7-9-24(10-8-14)12-20-23-16-3-1-2-4-19(16)28-20/h1-6,11,14H,7-10,12-13H2,(H,22,25)
InChIKeyIAWWOFRNIMVSSY-UHFFFAOYSA-N
XLogP3.88
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43921459
N-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-5-ylmethyl)piperidine-4-carboxamide
CID 122138438
1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone
CID 26391983
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 16547428
N-(1,3-benzodioxol-5-yl)-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]piperidine-4-carboxamide
CID 8995887
N-(1,3-benzodioxol-5-yl)-1-[(1-benzylpyrrol-3-yl)methyl]piperidine-4-carboxamide
CID 167806403
trans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 31670859
N-(1,3-benzodioxol-5-yl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 3244536
N-(1,3-benzodioxol-5-yl)-1-(3-phenoxypropyl)piperidine-4-carboxamide
CID 17414500
N-(1,3-benzodioxol-5-yl)-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43921462
N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]piperidine-4-carboxamide
CID 17478762

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide (CID 8995705) is N-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is IAWWOFRNIMVSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-21(22-15-5-6-17-18(11-15)27-13-26-17)14-7-9-24(10-8-14)12-20-23-16-3-1-2-4-19(16)28-20/h1-6,11,14H,7-10,12-13H2,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 8995705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).