N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide

C22H25F2N3O3S — CID 43960025

IUPACN-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide
SMILESCCN(CC)CCN(C(=O)c1c(F)cccc1F)c1nc2cc(OC)c(OC)cc2s1
InChIInChI=1S/C22H25F2N3O3S/c1-5-26(6-2)10-11-27(21(28)20-14(23)8-7-9-15(20)24)22-25-16-12-17(29-3)18(30-4)13-19(16)31-22/h7-9,12-13H,5-6,10-11H2,1-4H3
InChIKeyNQYXXALJEYADBT-UHFFFAOYSA-N
MW449.52 g/mol
LogP4.58
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide

N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide (PubChem CID 43960025) has the molecular formula C22H25F2N3O3S and a molecular weight of 449.52 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide
PubChem CID43960025
Molecular FormulaC22H25F2N3O3S
Molecular Weight449.52 g/mol
Exact Mass449.16
IUPAC NameN-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide
SMILESCCN(CC)CCN(C(=O)c1c(F)cccc1F)c1nc2cc(OC)c(OC)cc2s1
InChIInChI=1S/C22H25F2N3O3S/c1-5-26(6-2)10-11-27(21(28)20-14(23)8-7-9-15(20)24)22-25-16-12-17(29-3)18(30-4)13-19(16)31-22/h7-9,12-13H,5-6,10-11H2,1-4H3
InChIKeyNQYXXALJEYADBT-UHFFFAOYSA-N
XLogP4.58
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide
CID 41016571
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 43960021
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
CID 41346089
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethoxybenzamide
CID 43960022
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41346103
4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926583
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride
CID 44926607
4-butoxy-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41346031
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 43960027
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide;hydrochloride
CID 16798965
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 24892407
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
CID 44928767

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide (CID 43960025) is N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide is CCN(CC)CCN(C(=O)c1c(F)cccc1F)c1nc2cc(OC)c(OC)cc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide?
The InChIKey is NQYXXALJEYADBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O3S/c1-5-26(6-2)10-11-27(21(28)20-14(23)8-7-9-15(20)24)22-25-16-12-17(29-3)18(30-4)13-19(16)31-22/h7-9,12-13H,5-6,10-11H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide?
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide has a molecular weight of 449.52 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide is sourced from PubChem (CID 43960025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).