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

C21H21N3O3S — CID 3222648

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H21N3O3S/c25-20(22-12-14-5-6-17-18(11-14)27-13-26-17)15-7-9-24(10-8-15)21-23-16-3-1-2-4-19(16)28-21/h1-6,11,15H,7-10,12-13H2,(H,22,25)
InChIKeyYCSWXXMLJKHTTR-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.56
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide (PubChem CID 3222648) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
PubChem CID3222648
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H21N3O3S/c25-20(22-12-14-5-6-17-18(11-14)27-13-26-17)15-7-9-24(10-8-15)21-23-16-3-1-2-4-19(16)28-21/h1-6,11,15H,7-10,12-13H2,(H,22,25)
InChIKeyYCSWXXMLJKHTTR-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 22422089
N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 20889588
1-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 43815642
1-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 90609314
N-(1,3-benzodioxol-5-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 5154889
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-4-carboxamide
CID 30444920
(E)-3-(1,3-benzodioxol-5-yl)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]prop-2-enamide
CID 121109285
N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
CID 4599600
N-[(3-chlorophenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 122176207
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113004370
1-(6-bromo-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 20886642
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-diethylpyrido[2,3-b]pyrazin-7-yl)piperidine-4-carboxamide
CID 53166110

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide (CID 3222648) is N-(1,3-benzodioxol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is YCSWXXMLJKHTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-20(22-12-14-5-6-17-18(11-14)27-13-26-17)15-7-9-24(10-8-15)21-23-16-3-1-2-4-19(16)28-21/h1-6,11,15H,7-10,12-13H2,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 3.56, 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-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 3222648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).