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

C23H19N3O3S — CID 41106921

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccc4c(c3)OCO4)nc2c1C
InChIInChI=1S/C23H19N3O3S/c1-14-5-8-20-21(15(14)2)25-23(30-20)26(12-16-4-3-9-24-11-16)22(27)17-6-7-18-19(10-17)29-13-28-18/h3-11H,12-13H2,1-2H3
InChIKeyRYPMVFUGCCZAJS-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.88
Rot. Bonds4

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

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 41106921) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID41106921
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccc4c(c3)OCO4)nc2c1C
InChIInChI=1S/C23H19N3O3S/c1-14-5-8-20-21(15(14)2)25-23(30-20)26(12-16-4-3-9-24-11-16)22(27)17-6-7-18-19(10-17)29-13-28-18/h3-11H,12-13H2,1-2H3
InChIKeyRYPMVFUGCCZAJS-UHFFFAOYSA-N
XLogP4.88
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 41106869
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-3-ylmethyl)benzamide
CID 43966550
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 16939347
4-bromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995785
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40508313
5-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 40694349
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40995783
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 18572559
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 40983450
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 41117430
(3S)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40775115
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 18572608

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide (CID 41106921) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide is Cc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccc4c(c3)OCO4)nc2c1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is RYPMVFUGCCZAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-14-5-8-20-21(15(14)2)25-23(30-20)26(12-16-4-3-9-24-11-16)22(27)17-6-7-18-19(10-17)29-13-28-18/h3-11H,12-13H2,1-2H3.
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 41106921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).