N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide

C20H21FIN3OS — CID 41345648

IUPACN-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide
SMILESCCN(CC)CCN(C(=O)c1ccccc1I)c1nc2c(F)cccc2s1
InChIInChI=1S/C20H21FIN3OS/c1-3-24(4-2)12-13-25(19(26)14-8-5-6-10-16(14)22)20-23-18-15(21)9-7-11-17(18)27-20/h5-11H,3-4,12-13H2,1-2H3
InChIKeyKNOQFJSFNHMRLZ-UHFFFAOYSA-N
MW497.38 g/mol
LogP5.03
Rot. Bonds7

About N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide

N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide (PubChem CID 41345648) has the molecular formula C20H21FIN3OS and a molecular weight of 497.38 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide
PubChem CID41345648
Molecular FormulaC20H21FIN3OS
Molecular Weight497.38 g/mol
Exact Mass497.04
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide
SMILESCCN(CC)CCN(C(=O)c1ccccc1I)c1nc2c(F)cccc2s1
InChIInChI=1S/C20H21FIN3OS/c1-3-24(4-2)12-13-25(19(26)14-8-5-6-10-16(14)22)20-23-18-15(21)9-7-11-17(18)27-20/h5-11H,3-4,12-13H2,1-2H3
InChIKeyKNOQFJSFNHMRLZ-UHFFFAOYSA-N
XLogP5.03
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.38
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-(diethylamino)ethyl]-2,4-difluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43960997
2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 41345638
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 7511685
N-[2-(diethylamino)ethyl]-2-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7511493
N-[2-(diethylamino)ethyl]-3-fluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7511642
4-benzyl-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43959809
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 7294762
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride
CID 44927371
4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926100
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-naphthalen-1-ylacetamide
CID 43959817
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)quinoxaline-2-carboxamide
CID 43962158
3-chloro-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7511634

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide (CID 41345648) is N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide is CCN(CC)CCN(C(=O)c1ccccc1I)c1nc2c(F)cccc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide?
The InChIKey is KNOQFJSFNHMRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FIN3OS/c1-3-24(4-2)12-13-25(19(26)14-8-5-6-10-16(14)22)20-23-18-15(21)9-7-11-17(18)27-20/h5-11H,3-4,12-13H2,1-2H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide?
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide has a molecular weight of 497.38 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide is sourced from PubChem (CID 41345648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).