N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide

C20H19N3O3S — CID 40519464

IUPACN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCc1cc2nc(N(Cc3ccccn3)C(=O)C3=COCCO3)sc2cc1C
InChIInChI=1S/C20H19N3O3S/c1-13-9-16-18(10-14(13)2)27-20(22-16)23(11-15-5-3-4-6-21-15)19(24)17-12-25-7-8-26-17/h3-6,9-10,12H,7-8,11H2,1-2H3
InChIKeyLTMHSRNKAOLBQO-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.73
Rot. Bonds4

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 40519464) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID40519464
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCc1cc2nc(N(Cc3ccccn3)C(=O)C3=COCCO3)sc2cc1C
InChIInChI=1S/C20H19N3O3S/c1-13-9-16-18(10-14(13)2)27-20(22-16)23(11-15-5-3-4-6-21-15)19(24)17-12-25-7-8-26-17/h3-6,9-10,12H,7-8,11H2,1-2H3
InChIKeyLTMHSRNKAOLBQO-UHFFFAOYSA-N
XLogP3.73
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41117542
4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40699793
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
CID 40519463
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 40519458
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide
CID 41117568
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide
CID 18582243
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519225
2-(4-chlorophenoxy)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41117564
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 41117430
4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988318
N-(1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 40512387
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 41180061

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 40519464) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is Cc1cc2nc(N(Cc3ccccn3)C(=O)C3=COCCO3)sc2cc1C.
What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is LTMHSRNKAOLBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-13-9-16-18(10-14(13)2)27-20(22-16)23(11-15-5-3-4-6-21-15)19(24)17-12-25-7-8-26-17/h3-6,9-10,12H,7-8,11H2,1-2H3.
What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 40519464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).