N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C17H14N2O3S — CID 4913591

IUPACN-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H14N2O3S/c20-16(19-17-18-12-4-1-2-5-15(12)23-17)11-6-7-13-14(10-11)22-9-3-8-21-13/h1-2,4-7,10H,3,8-9H2,(H,18,19,20)
InChIKeyWFRWDJKTOWJQGG-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.71
Rot. Bonds2

About N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 4913591) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID4913591
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H14N2O3S/c20-16(19-17-18-12-4-1-2-5-15(12)23-17)11-6-7-13-14(10-11)22-9-3-8-21-13/h1-2,4-7,10H,3,8-9H2,(H,18,19,20)
InChIKeyWFRWDJKTOWJQGG-UHFFFAOYSA-N
XLogP3.71
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 35993606
N-(1,3-benzothiazol-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide
CID 139796630
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959861
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine
CID 28832815
N-(1,3-benzothiazol-2-yl)quinoxaline-6-carboxamide
CID 2983645
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18580114
N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 2314694
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3161344
N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-4-(dimethylamino)-3-fluorobenzamide
CID 71936292
(2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 41154892
N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405947
N-benzo[g][1,3]benzothiazol-2-yl-1,3-benzodioxole-5-carboxamide
CID 40959415

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 4913591) is N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(Nc1nc2ccccc2s1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is WFRWDJKTOWJQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c20-16(19-17-18-12-4-1-2-5-15(12)23-17)11-6-7-13-14(10-11)22-9-3-8-21-13/h1-2,4-7,10H,3,8-9H2,(H,18,19,20).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 326.38 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 4913591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).