2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide

C22H18N4O3S — CID 117085508

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2nc(NCc3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C22H18N4O3S/c27-21(24-12-15-2-1-7-23-10-15)16-4-5-17-20(9-16)30-22(26-17)25-11-14-3-6-18-19(8-14)29-13-28-18/h1-10H,11-13H2,(H,24,27)(H,25,26)
InChIKeyYYJGGQLRWIJKLZ-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.96
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 117085508) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
PubChem CID117085508
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2nc(NCc3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C22H18N4O3S/c27-21(24-12-15-2-1-7-23-10-15)16-4-5-17-20(9-16)30-22(26-17)25-11-14-3-6-18-19(8-14)29-13-28-18/h1-10H,11-13H2,(H,24,27)(H,25,26)
InChIKeyYYJGGQLRWIJKLZ-UHFFFAOYSA-N
XLogP3.96
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-N-phenyl-1,3-benzothiazole-6-carboxamide
CID 117093085
N-(1,3-benzodioxol-5-ylmethyl)-5-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109234571
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 20889588
N-[(5-pyridin-3-yl-3-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 131701996
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 42580528
N-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16820219
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470353
N-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]pyridine-3-carboxamide
CID 112982804
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(2-pyridin-3-ylethyl)benzamide
CID 24661271

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide (CID 117085508) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide is O=C(NCc1cccnc1)c1ccc2nc(NCc3ccc4c(c3)OCO4)sc2c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is YYJGGQLRWIJKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c27-21(24-12-15-2-1-7-23-10-15)16-4-5-17-20(9-16)30-22(26-17)25-11-14-3-6-18-19(8-14)29-13-28-18/h1-10H,11-13H2,(H,24,27)(H,25,26).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117085508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).