N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide

C22H17N3O3S — CID 18572559

IUPACN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccc(C(=O)N(Cc2cccnc2)c2nc3cc4c(cc3s2)OCO4)cc1
InChIInChI=1S/C22H17N3O3S/c1-14-4-6-16(7-5-14)21(26)25(12-15-3-2-8-23-11-15)22-24-17-9-18-19(28-13-27-18)10-20(17)29-22/h2-11H,12-13H2,1H3
InChIKeyNHAJRGMPBGVQGI-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.58
Rot. Bonds4

About N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide

N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 18572559) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
PubChem CID18572559
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccc(C(=O)N(Cc2cccnc2)c2nc3cc4c(cc3s2)OCO4)cc1
InChIInChI=1S/C22H17N3O3S/c1-14-4-6-16(7-5-14)21(26)25(12-15-3-2-8-23-11-15)22-24-17-9-18-19(28-13-27-18)10-20(17)29-22/h2-11H,12-13H2,1H3
InChIKeyNHAJRGMPBGVQGI-UHFFFAOYSA-N
XLogP4.58
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 18572572
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 40508282
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966148
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide
CID 40995611
4-cyano-N-(5-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 162380060
3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983663
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 41106921
3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40508102
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966160
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 43966202
4-[benzyl(ethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966209
(E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 18572567

Frequently Asked Questions

What is the IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide (CID 18572559) is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide is Cc1ccc(C(=O)N(Cc2cccnc2)c2nc3cc4c(cc3s2)OCO4)cc1.
What is the InChIKey of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is NHAJRGMPBGVQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-14-4-6-16(7-5-14)21(26)25(12-15-3-2-8-23-11-15)22-24-17-9-18-19(28-13-27-18)10-20(17)29-22/h2-11H,12-13H2,1H3.
What are the key properties of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide?
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 403.46 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 18572559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).