N-(1,3-benzothiazol-7-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C17H14N2O3S — CID 163307495

IUPACN-(1,3-benzothiazol-7-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCc1cccc2ncsc12)c1cccc2c1OCCO2
InChIInChI=1S/C17H14N2O3S/c20-17(12-4-2-6-14-15(12)22-8-7-21-14)18-9-11-3-1-5-13-16(11)23-10-19-13/h1-6,10H,7-9H2,(H,18,20)
InChIKeyRWLVFBFKZWPZQJ-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.00
Rot. Bonds3

About N-(1,3-benzothiazol-7-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-(1,3-benzothiazol-7-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 163307495) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-(1,3-benzothiazol-7-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-7-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID163307495
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC NameN-(1,3-benzothiazol-7-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCc1cccc2ncsc12)c1cccc2c1OCCO2
InChIInChI=1S/C17H14N2O3S/c20-17(12-4-2-6-14-15(12)22-8-7-21-14)18-9-11-3-1-5-13-16(11)23-10-19-13/h1-6,10H,7-9H2,(H,18,20)
InChIKeyRWLVFBFKZWPZQJ-UHFFFAOYSA-N
XLogP3.00
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 21268047
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 79531446
N-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide
CID 163304872
N-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 61283355
N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687
N-(1,3-benzothiazol-7-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 163310533
N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 122318833
N-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 122159301
N-[(2-cyclohexyloxy-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52831460
N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 43614601
N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725764

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-7-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-7-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 163307495) is N-(1,3-benzothiazol-7-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-7-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-7-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NCc1cccc2ncsc12)c1cccc2c1OCCO2.
What is the InChIKey of N-(1,3-benzothiazol-7-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is RWLVFBFKZWPZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c20-17(12-4-2-6-14-15(12)22-8-7-21-14)18-9-11-3-1-5-13-16(11)23-10-19-13/h1-6,10H,7-9H2,(H,18,20).
What are the key properties of N-(1,3-benzothiazol-7-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-(1,3-benzothiazol-7-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 326.38 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-7-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 163307495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).