N-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide

C21H21FIN3O2S — CID 43999114

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide
SMILESO=C(c1ccccc1I)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C21H21FIN3O2S/c22-15-6-7-18-19(14-15)29-21(24-18)26(9-3-8-25-10-12-28-13-11-25)20(27)16-4-1-2-5-17(16)23/h1-2,4-7,14H,3,8-13H2
InChIKeyDEAOMWLXHYEOND-UHFFFAOYSA-N
MW525.39 g/mol
LogP4.41
Rot. Bonds6

About N-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43999114) has the molecular formula C21H21FIN3O2S and a molecular weight of 525.39 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID43999114
Molecular FormulaC21H21FIN3O2S
Molecular Weight525.39 g/mol
Exact Mass525.04
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide
SMILESO=C(c1ccccc1I)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C21H21FIN3O2S/c22-15-6-7-18-19(14-15)29-21(24-18)26(9-3-8-25-10-12-28-13-11-25)20(27)16-4-1-2-5-17(16)23/h1-2,4-7,14H,3,8-13H2
InChIKeyDEAOMWLXHYEOND-UHFFFAOYSA-N
XLogP4.41
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.39
LogP ≤ 54.41
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-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615664
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936018
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)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide;hydrochloride
CID 44935755
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-5-carboxamide
CID 25284148
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide
CID 29071519
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide
CID 41347113
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide
CID 29071594
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071679
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18581801
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071477
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935782

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide (CID 43999114) is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide is O=C(c1ccccc1I)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is DEAOMWLXHYEOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FIN3O2S/c22-15-6-7-18-19(14-15)29-21(24-18)26(9-3-8-25-10-12-28-13-11-25)20(27)16-4-1-2-5-17(16)23/h1-2,4-7,14H,3,8-13H2.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 525.39 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43999114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).