N-(4-ethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide

C23H26IN3O2S — CID 43998574

IUPACN-(4-ethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCCc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccccc3I)nc12
InChIInChI=1S/C23H26IN3O2S/c1-2-17-7-5-10-20-21(17)25-23(30-20)27(12-6-11-26-13-15-29-16-14-26)22(28)18-8-3-4-9-19(18)24/h3-5,7-10H,2,6,11-16H2,1H3
InChIKeyOTWMYHSXEHDSSH-UHFFFAOYSA-N
MW535.45 g/mol
LogP4.83
Rot. Bonds7

About N-(4-ethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide

N-(4-ethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43998574) has the molecular formula C23H26IN3O2S and a molecular weight of 535.45 g/mol. Its IUPAC name is N-(4-ethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound NameN-(4-ethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID43998574
Molecular FormulaC23H26IN3O2S
Molecular Weight535.45 g/mol
Exact Mass535.08
IUPAC NameN-(4-ethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCCc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccccc3I)nc12
InChIInChI=1S/C23H26IN3O2S/c1-2-17-7-5-10-20-21(17)25-23(30-20)27(12-6-11-26-13-15-29-16-14-26)22(28)18-8-3-4-9-19(18)24/h3-5,7-10H,2,6,11-16H2,1H3
InChIKeyOTWMYHSXEHDSSH-UHFFFAOYSA-N
XLogP4.83
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 54.83
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-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934742
4-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29068895
2-iodo-N-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride
CID 121047996
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44932636
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936018
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-thiophen-2-ylacetamide
CID 30515963
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
CID 29069060
2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide;hydrochloride
CID 44932886
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide
CID 25319285
2-(1,3-dioxoisoindol-2-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29069005
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999001
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999114

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide (CID 43998574) is N-(4-ethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for N-(4-ethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for N-(4-ethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide is CCc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccccc3I)nc12.
What is the InChIKey of N-(4-ethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is OTWMYHSXEHDSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26IN3O2S/c1-2-17-7-5-10-20-21(17)25-23(30-20)27(12-6-11-26-13-15-29-16-14-26)22(28)18-8-3-4-9-19(18)24/h3-5,7-10H,2,6,11-16H2,1H3.
What are the key properties of N-(4-ethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide?
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 535.45 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43998574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).