N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C23H24FN3O4S — CID 18581801

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(c1ccc2c(c1)OCCO2)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C23H24FN3O4S/c24-17-3-4-18-21(15-17)32-23(25-18)27(7-1-6-26-8-10-29-11-9-26)22(28)16-2-5-19-20(14-16)31-13-12-30-19/h2-5,14-15H,1,6-13H2
InChIKeyNWUJDLPHCZAASK-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.58
Rot. Bonds6

About N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 18581801) has the molecular formula C23H24FN3O4S and a molecular weight of 457.53 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID18581801
Molecular FormulaC23H24FN3O4S
Molecular Weight457.53 g/mol
Exact Mass457.15
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(c1ccc2c(c1)OCCO2)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C23H24FN3O4S/c24-17-3-4-18-21(15-17)32-23(25-18)27(7-1-6-26-8-10-29-11-9-26)22(28)16-2-5-19-20(14-16)31-13-12-30-19/h2-5,14-15H,1,6-13H2
InChIKeyNWUJDLPHCZAASK-UHFFFAOYSA-N
XLogP3.58
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615664
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)-3-(trifluoromethyl)benzamide
CID 29071519
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935782
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 44917623
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 18581786
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071477
4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071589
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)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 18581814
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)-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935685

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 18581801) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(c1ccc2c(c1)OCCO2)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is NWUJDLPHCZAASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4S/c24-17-3-4-18-21(15-17)32-23(25-18)27(7-1-6-26-8-10-29-11-9-26)22(28)16-2-5-19-20(14-16)31-13-12-30-19/h2-5,14-15H,1,6-13H2.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 18581801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).