N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide

C28H29N3O6S — CID 43966202

IUPACN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide
SMILESCCOc1cc(C(=O)N(Cc2cccnc2)c2nc3cc4c(cc3s2)OCCO4)cc(OCC)c1OCC
InChIInChI=1S/C28H29N3O6S/c1-4-33-23-12-19(13-24(34-5-2)26(23)35-6-3)27(32)31(17-18-8-7-9-29-16-18)28-30-20-14-21-22(15-25(20)38-28)37-11-10-36-21/h7-9,12-16H,4-6,10-11,17H2,1-3H3
InChIKeyPXGCTQJHAPRJMB-UHFFFAOYSA-N
MW535.62 g/mol
LogP5.51
Rot. Bonds10

About N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966202) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide
PubChem CID43966202
Molecular FormulaC28H29N3O6S
Molecular Weight535.62 g/mol
Exact Mass535.18
IUPAC NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide
SMILESCCOc1cc(C(=O)N(Cc2cccnc2)c2nc3cc4c(cc3s2)OCCO4)cc(OCC)c1OCC
InChIInChI=1S/C28H29N3O6S/c1-4-33-23-12-19(13-24(34-5-2)26(23)35-6-3)27(32)31(17-18-8-7-9-29-16-18)28-30-20-14-21-22(15-25(20)38-28)37-11-10-36-21/h7-9,12-16H,4-6,10-11,17H2,1-3H3
InChIKeyPXGCTQJHAPRJMB-UHFFFAOYSA-N
XLogP5.51
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 41016712
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-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 40983450
3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983663
5-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 40995565
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 18572559
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-[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
N-benzyl-3,4,5-triethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110314
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,4,5-triethoxybenzamide
CID 43959922
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
CID 43966190
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40982979

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 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) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide is CCOc1cc(C(=O)N(Cc2cccnc2)c2nc3cc4c(cc3s2)OCCO4)cc(OCC)c1OCC.
What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is PXGCTQJHAPRJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6S/c1-4-33-23-12-19(13-24(34-5-2)26(23)35-6-3)27(32)31(17-18-8-7-9-29-16-18)28-30-20-14-21-22(15-25(20)38-28)37-11-10-36-21/h7-9,12-16H,4-6,10-11,17H2,1-3H3.
What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide?
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 535.62 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).