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

C23H19N3O3S — CID 18572568

IUPACN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
SMILESO=C(CCc1ccccc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C23H19N3O3S/c27-22(9-8-16-5-2-1-3-6-16)26(14-17-7-4-10-24-13-17)23-25-18-11-19-20(29-15-28-19)12-21(18)30-23/h1-7,10-13H,8-9,14-15H2
InChIKeyJYFGOHZIRSMUEK-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.59
Rot. Bonds6

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

N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 18572568) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
PubChem CID18572568
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
SMILESO=C(CCc1ccccc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C23H19N3O3S/c27-22(9-8-16-5-2-1-3-6-16)26(14-17-7-4-10-24-13-17)23-25-18-11-19-20(29-15-28-19)12-21(18)30-23/h1-7,10-13H,8-9,14-15H2
InChIKeyJYFGOHZIRSMUEK-UHFFFAOYSA-N
XLogP4.59
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide (CID 18572568) is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide is O=C(CCc1ccccc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3.
What is the InChIKey of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is JYFGOHZIRSMUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c27-22(9-8-16-5-2-1-3-6-16)26(14-17-7-4-10-24-13-17)23-25-18-11-19-20(29-15-28-19)12-21(18)30-23/h1-7,10-13H,8-9,14-15H2.
What are the key properties of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide?
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 417.49 g/mol, XLogP of 4.59, 6 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)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 18572568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).