N-[2-(diethylamino)ethyl]-2-iodo-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

C21H24IN3O2S — CID 41344958

IUPACN-[2-(diethylamino)ethyl]-2-iodo-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)CCN(C(=O)c1ccccc1I)c1nc2ccc(OC)cc2s1
InChIInChI=1S/C21H24IN3O2S/c1-4-24(5-2)12-13-25(20(26)16-8-6-7-9-17(16)22)21-23-18-11-10-15(27-3)14-19(18)28-21/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyYLFKFZWUEWJZHR-UHFFFAOYSA-N
MW509.41 g/mol
LogP4.90
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-2-iodo-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

N-[2-(diethylamino)ethyl]-2-iodo-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41344958) has the molecular formula C21H24IN3O2S and a molecular weight of 509.41 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-iodo-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-iodo-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID41344958
Molecular FormulaC21H24IN3O2S
Molecular Weight509.41 g/mol
Exact Mass509.06
IUPAC NameN-[2-(diethylamino)ethyl]-2-iodo-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)CCN(C(=O)c1ccccc1I)c1nc2ccc(OC)cc2s1
InChIInChI=1S/C21H24IN3O2S/c1-4-24(5-2)12-13-25(20(26)16-8-6-7-9-17(16)22)21-23-18-11-10-15(27-3)14-19(18)28-21/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyYLFKFZWUEWJZHR-UHFFFAOYSA-N
XLogP4.90
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.41
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodobenzamide;hydrochloride
CID 16896536
N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511235
N-[2-(diethylamino)ethyl]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41344895
N-[2-(dimethylamino)ethyl]-2-iodo-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41344324
N-[2-(diethylamino)ethyl]-2-methoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511805
2-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511771
N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 43961053
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-iodobenzamide
CID 43959960
N-[2-(diethylamino)ethyl]-4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511231
4-chloro-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511225
N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide;hydrochloride
CID 44991283
N-[2-(diethylamino)ethyl]-2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16896530

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-iodo-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-iodo-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 41344958) is N-[2-(diethylamino)ethyl]-2-iodo-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-iodo-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-iodo-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is CCN(CC)CCN(C(=O)c1ccccc1I)c1nc2ccc(OC)cc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-iodo-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is YLFKFZWUEWJZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24IN3O2S/c1-4-24(5-2)12-13-25(20(26)16-8-6-7-9-17(16)22)21-23-18-11-10-15(27-3)14-19(18)28-21/h6-11,14H,4-5,12-13H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-2-iodo-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
N-[2-(diethylamino)ethyl]-2-iodo-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 509.41 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-iodo-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41344958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).