N-(4-ethyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide

C25H21N3O3S — CID 40889723

IUPACN-(4-ethyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCCc1cccc2sc(N(Cc3ccccn3)C(=O)c3cc4cccc(OC)c4o3)nc12
InChIInChI=1S/C25H21N3O3S/c1-3-16-8-7-12-21-22(16)27-25(32-21)28(15-18-10-4-5-13-26-18)24(29)20-14-17-9-6-11-19(30-2)23(17)31-20/h4-14H,3,15H2,1-2H3
InChIKeyPXPSLTOYNQDRNB-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.86
Rot. Bonds6

About N-(4-ethyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide

N-(4-ethyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 40889723) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-(4-ethyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-ethyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
PubChem CID40889723
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC NameN-(4-ethyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCCc1cccc2sc(N(Cc3ccccn3)C(=O)c3cc4cccc(OC)c4o3)nc12
InChIInChI=1S/C25H21N3O3S/c1-3-16-8-7-12-21-22(16)27-25(32-21)28(15-18-10-4-5-13-26-18)24(29)20-14-17-9-6-11-19(30-2)23(17)31-20/h4-14H,3,15H2,1-2H3
InChIKeyPXPSLTOYNQDRNB-UHFFFAOYSA-N
XLogP5.86
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 40889720
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40519152
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41055404
2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055381
N-(4-ethyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide
CID 41055393
N-(4-ethoxy-1,3-benzothiazol-2-yl)-7-methoxy-N-(2-pyrazol-1-ylethyl)-1-benzofuran-2-carboxamide
CID 30461854
5-bromo-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 43986310
4-(dimethylamino)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519158
5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40698059
N-(4-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 43987198
4-tert-butyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055400
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 40697587

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide (CID 40889723) is N-(4-ethyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(4-ethyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(4-ethyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide is CCc1cccc2sc(N(Cc3ccccn3)C(=O)c3cc4cccc(OC)c4o3)nc12.
What is the InChIKey of N-(4-ethyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is PXPSLTOYNQDRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-3-16-8-7-12-21-22(16)27-25(32-21)28(15-18-10-4-5-13-26-18)24(29)20-14-17-9-6-11-19(30-2)23(17)31-20/h4-14H,3,15H2,1-2H3.
What are the key properties of N-(4-ethyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide?
N-(4-ethyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40889723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).