N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C19H17ClN2O3S — CID 55457512

IUPACN-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(NCCCc1nc2ccccc2s1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H17ClN2O3S/c20-13-10-12(11-15-18(13)25-9-8-24-15)19(23)21-7-3-6-17-22-14-4-1-2-5-16(14)26-17/h1-2,4-5,10-11H,3,6-9H2,(H,21,23)
InChIKeyVPXARWWNUJSGML-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.08
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 55457512) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID55457512
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(NCCCc1nc2ccccc2s1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H17ClN2O3S/c20-13-10-12(11-15-18(13)25-9-8-24-15)19(23)21-7-3-6-17-22-14-4-1-2-5-16(14)26-17/h1-2,4-5,10-11H,3,6-9H2,(H,21,23)
InChIKeyVPXARWWNUJSGML-UHFFFAOYSA-N
XLogP4.08
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 31101372
N-(1,3-benzothiazol-2-ylmethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 18121363
N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2-hydroxybenzamide
CID 43069942
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide
CID 38901273
N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide
CID 78830046
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide
CID 55492533
3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide
CID 46823827
N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide
CID 46823942
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(methanesulfonamido)benzamide
CID 43069950
5-chloro-N-(3-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 115703757
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 138998517

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 55457512) is N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is O=C(NCCCc1nc2ccccc2s1)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is VPXARWWNUJSGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c20-13-10-12(11-15-18(13)25-9-8-24-15)19(23)21-7-3-6-17-22-14-4-1-2-5-16(14)26-17/h1-2,4-5,10-11H,3,6-9H2,(H,21,23).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 388.88 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 55457512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).