N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide

C21H21N3O3S — CID 20889588

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2nc(N3CCCCC3)sc2c1
InChIInChI=1S/C21H21N3O3S/c25-20(22-12-14-4-7-17-18(10-14)27-13-26-17)15-5-6-16-19(11-15)28-21(23-16)24-8-2-1-3-9-24/h4-7,10-11H,1-3,8-9,12-13H2,(H,22,25)
InChIKeyPCZMVZWKOQGTJQ-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.95
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 20889588) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
PubChem CID20889588
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2nc(N3CCCCC3)sc2c1
InChIInChI=1S/C21H21N3O3S/c25-20(22-12-14-4-7-17-18(10-14)27-13-26-17)15-5-6-16-19(11-15)28-21(23-16)24-8-2-1-3-9-24/h4-7,10-11H,1-3,8-9,12-13H2,(H,22,25)
InChIKeyPCZMVZWKOQGTJQ-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 42580528
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)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 3222648
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 117091177
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 117085508
N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053735
N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053999
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785016
2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651
2-morpholin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 117090418
N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298249
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide (CID 20889588) is N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc2nc(N3CCCCC3)sc2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is PCZMVZWKOQGTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-20(22-12-14-4-7-17-18(10-14)27-13-26-17)15-5-6-16-19(11-15)28-21(23-16)24-8-2-1-3-9-24/h4-7,10-11H,1-3,8-9,12-13H2,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 3.95, 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)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 20889588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).