N-(1,3-benzodioxol-5-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C20H17N3O3S — CID 113203510

IUPACN-(1,3-benzodioxol-5-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCc2nc(-c3ccncc3)sc2C1
InChIInChI=1S/C20H17N3O3S/c24-19(22-14-2-4-16-17(10-14)26-11-25-16)13-1-3-15-18(9-13)27-20(23-15)12-5-7-21-8-6-12/h2,4-8,10,13H,1,3,9,11H2,(H,22,24)
InChIKeyPCSWXQGXACUNCT-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.68
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

N-(1,3-benzodioxol-5-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 113203510) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID113203510
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCc2nc(-c3ccncc3)sc2C1
InChIInChI=1S/C20H17N3O3S/c24-19(22-14-2-4-16-17(10-14)26-11-25-16)13-1-3-15-18(9-13)27-20(23-15)12-5-7-21-8-6-12/h2,4-8,10,13H,1,3,9,11H2,(H,22,24)
InChIKeyPCSWXQGXACUNCT-UHFFFAOYSA-N
XLogP3.68
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

N-(4-cyanophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203517
N-(5-methyl-1,2-oxazol-3-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203522
2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82132812
N-[2-(dimethylamino)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203403
N-(3-chloro-2-methylphenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203482
N-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203428
N-(3-cyanophenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203106
(5R)-5-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 95109018
N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203402
methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate
CID 113203096
4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148941
N-(4-cyanophenyl)-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203380

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 113203510) is N-(1,3-benzodioxol-5-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCc2nc(-c3ccncc3)sc2C1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is PCSWXQGXACUNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c24-19(22-14-2-4-16-17(10-14)26-11-25-16)13-1-3-15-18(9-13)27-20(23-15)12-5-7-21-8-6-12/h2,4-8,10,13H,1,3,9,11H2,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 3.68, 3 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)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 113203510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).