N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodobenzamide;hydrochloride

C22H27ClIN3O2S — CID 16896536

IUPACN-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodobenzamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccccc3I)sc2c1.Cl
InChIInChI=1S/C22H26IN3O2S.ClH/c1-4-25(5-2)13-14-26(21(27)17-9-7-8-10-18(17)23)22-24-19-12-11-16(28-6-3)15-20(19)29-22;/h7-12,15H,4-6,13-14H2,1-3H3;1H
InChIKeyKEJTYUUUUBNIRC-UHFFFAOYSA-N
MW559.90 g/mol
LogP5.71
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodobenzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodobenzamide;hydrochloride (PubChem CID 16896536) has the molecular formula C22H27ClIN3O2S and a molecular weight of 559.90 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodobenzamide;hydrochloride
PubChem CID16896536
Molecular FormulaC22H27ClIN3O2S
Molecular Weight559.90 g/mol
Exact Mass559.06
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodobenzamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccccc3I)sc2c1.Cl
InChIInChI=1S/C22H26IN3O2S.ClH/c1-4-25(5-2)13-14-26(21(27)17-9-7-8-10-18(17)23)22-24-19-12-11-16(28-6-3)15-20(19)29-22;/h7-12,15H,4-6,13-14H2,1-3H3;1H
InChIKeyKEJTYUUUUBNIRC-UHFFFAOYSA-N
XLogP5.71
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.90
LogP ≤ 55.71
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]-2-iodo-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41344958
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide;hydrochloride
CID 44925298
4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925210
4-acetyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925219
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999001
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-naphthalen-1-ylacetamide;hydrochloride
CID 44925271
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)quinoxaline-2-carboxamide
CID 43961888
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-difluorobenzamide
CID 43960987
4-butoxy-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925212
5-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44925225
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 43961882
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide
CID 43960478

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodobenzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodobenzamide;hydrochloride (CID 16896536) is N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodobenzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodobenzamide;hydrochloride is CCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccccc3I)sc2c1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodobenzamide;hydrochloride?
The InChIKey is KEJTYUUUUBNIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26IN3O2S.ClH/c1-4-25(5-2)13-14-26(21(27)17-9-7-8-10-18(17)23)22-24-19-12-11-16(28-6-3)15-20(19)29-22;/h7-12,15H,4-6,13-14H2,1-3H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodobenzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodobenzamide;hydrochloride has a molecular weight of 559.90 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodobenzamide;hydrochloride is sourced from PubChem (CID 16896536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).